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Published 20 hours ago • verified publisher icon jkitchin
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python wrappers for generating training files for the ReaxFF code

  • Introduction this is a module to facilitate preparation of reaxx input files, especially the geometry file and trainset.in file.

See this file for some documentation of the formats. http://www.wag.caltech.edu/home/duin/reax_um.pdf

  • COMMENT Generating geo files

The principle function used to create geo files is reax.geo.write_bgf. This function takes an atoms object, and writes an entry to a geofile. It will raise an exception if you have written that atoms to the file before.

As an example, we will create a geo file from some directories from an ATAT calculation. We need to have entries for every geometry we are going to train against, which includes the equation of state calculations. These calculations are stored in a directory called eos-exp inside each ATAT directory.

#+BEGIN_SRC python import os

from geo import * from jasp import *

os.chdir('/home-research/jkitchin/research/fe-ni-al/AlNi_fcc') os.unlink('geo') for i in [0, 1, 2, 3]: wd = '{}'.format(i) with jasp(wd) as calc: atoms = calc.get_atoms() write_bgf(atoms, 'geo')

# Now, we add the eos calculations
for d in os.listdir(os.path.join(wd,'eos-exp')):
    nwd = os.path.join(wd, 'eos-exp', d)
    if (os.path.isdir(nwd)
        and os.path.exists(os.path.join(nwd, 'OUTCAR'))):
        with jasp(nwd) as calc:
            atoms = calc.get_atoms()
        write_bgf(atoms, 'geo')

#+END_SRC

#+RESULTS:

Now, let us see the results.

#+BEGIN_SRC sh cat '/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/geo' #+END_SRC

#+RESULTS: #+begin_example

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0

XTLGRF 200 DESCRP b92e4a4aaa2b15b REMARK created by reax.geo CRYSTX 2.85573 2.85573 2.85573 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.29910481 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+0

XTLGRF 200 DESCRP 96d77167125bccf REMARK created by reax.geo CRYSTX 2.85574 2.85574 2.85574 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.29910481 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+10

XTLGRF 200 DESCRP f9acb4130a63a51 REMARK created by reax.geo CRYSTX 2.94791 2.94791 2.94791 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -85.54616316 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+12

XTLGRF 200 DESCRP 72ada980e18d7f7 REMARK created by reax.geo CRYSTX 2.96568 2.96568 2.96568 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -85.245563025 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+15

XTLGRF 200 DESCRP 719cb1f2e6d122d REMARK created by reax.geo CRYSTX 2.99192 2.99192 2.99192 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -84.725745024 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+2

XTLGRF 200 DESCRP 10976c1b680050a REMARK created by reax.geo CRYSTX 2.87464 2.87464 2.87464 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.267695728 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+4

XTLGRF 200 DESCRP 769ce5515f17062 REMARK created by reax.geo CRYSTX 2.89331 2.89331 2.89331 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.170263003 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+6

XTLGRF 200 DESCRP d19b3bb9977fb49 REMARK created by reax.geo CRYSTX 2.91174 2.91174 2.91174 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.013448203 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f+8

XTLGRF 200 DESCRP 438895f7a40ac58 REMARK created by reax.geo CRYSTX 2.92994 2.92994 2.92994 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -85.803316371 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-10

XTLGRF 200 DESCRP 2fb84769bac2306 REMARK created by reax.geo CRYSTX 2.75718 2.75718 2.75718 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -85.145916444 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-12

XTLGRF 200 DESCRP 228a8dd90a2c50b REMARK created by reax.geo CRYSTX 2.73660 2.73660 2.73660 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -84.577624221 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-15

XTLGRF 200 DESCRP b34659113c78767 REMARK created by reax.geo CRYSTX 2.70515 2.70515 2.70515 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -83.446805025 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-2

XTLGRF 200 DESCRP 08a1895c184876d REMARK created by reax.geo CRYSTX 2.83657 2.83657 2.83657 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.256072984 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-4

XTLGRF 200 DESCRP ad475a5750e8ec9 REMARK created by reax.geo CRYSTX 2.81714 2.81714 2.81714 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -86.131151547 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-6

XTLGRF 200 DESCRP bb006cbdda12651 REMARK created by reax.geo CRYSTX 2.79744 2.79744 2.79744 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -85.912095108 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/0/eos-exp/f-8

XTLGRF 200 DESCRP a285da536866087 REMARK created by reax.geo CRYSTX 2.77746 2.77746 2.77746 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00000 0.00000 0.00000 Al 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -85.587280923 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1

XTLGRF 200 DESCRP ae62c3e3e5941fd REMARK created by reax.geo CRYSTX 2.48978 2.48978 2.48978 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -127.227882915 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+0

XTLGRF 200 DESCRP 017d4d131e74676 REMARK created by reax.geo CRYSTX 2.48978 2.48978 2.48978 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -127.227721488 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+10

XTLGRF 200 DESCRP 8bfca6e2cb5a6c4 REMARK created by reax.geo CRYSTX 2.57015 2.57015 2.57015 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -125.836405236 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+12

XTLGRF 200 DESCRP 807a2ecf09447fd REMARK created by reax.geo CRYSTX 2.58563 2.58563 2.58563 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -125.317901712 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+15

XTLGRF 200 DESCRP 219ae9ef5ca014c REMARK created by reax.geo CRYSTX 2.60852 2.60852 2.60852 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -124.431044835 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+2

XTLGRF 200 DESCRP 89b755c7fcb20e8 REMARK created by reax.geo CRYSTX 2.50627 2.50627 2.50627 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -127.14359496 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+4

XTLGRF 200 DESCRP ce31aa627931319 REMARK created by reax.geo CRYSTX 2.52255 2.52255 2.52255 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -126.950874183 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+6

XTLGRF 200 DESCRP a7d17f7e79d04ff REMARK created by reax.geo CRYSTX 2.53861 2.53861 2.53861 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -126.663303513 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f+8

XTLGRF 200 DESCRP bd2a33549ac94f9 REMARK created by reax.geo CRYSTX 2.55448 2.55448 2.55448 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -126.288470019 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-10

XTLGRF 200 DESCRP bd178676bc49638 REMARK created by reax.geo CRYSTX 2.40385 2.40385 2.40385 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -125.46475416 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-12

XTLGRF 200 DESCRP d6bdf9d1fd6fdd4 REMARK created by reax.geo CRYSTX 2.38592 2.38592 2.38592 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -124.539500718 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-15

XTLGRF 200 DESCRP 9ff7c76a4ae2d8d REMARK created by reax.geo CRYSTX 2.35848 2.35848 2.35848 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -122.666809152 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-2

XTLGRF 200 DESCRP 8422db0d9cc1020 REMARK created by reax.geo CRYSTX 2.47306 2.47306 2.47306 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -127.188402483 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-4

XTLGRF 200 DESCRP a1a3da4ee5c0ee1 REMARK created by reax.geo CRYSTX 2.45614 2.45614 2.45614 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -127.010486868 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-6

XTLGRF 200 DESCRP 6cf09437f2f3c4d REMARK created by reax.geo CRYSTX 2.43895 2.43895 2.43895 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -126.677647455 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/1/eos-exp/f-8

XTLGRF 200 DESCRP 31718e1780c3ff3 REMARK created by reax.geo CRYSTX 2.42153 2.42153 2.42153 60.00000 60.00000 60.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -126.169613625 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2

XTLGRF 200 DESCRP 8e13ad05577dbab REMARK created by reax.geo CRYSTX 4.21491 4.21491 4.21491 37.77179 37.77179 37.77179 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.15824 1.86074 5.43916 Al 1 1 0.00000 HETATM 1 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -234.409046079 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+0

XTLGRF 200 DESCRP cdf1c5197e3f781 REMARK created by reax.geo CRYSTX 4.21491 4.21491 4.21491 37.77172 37.77172 37.77172 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.15824 1.86074 5.43916 Al 1 1 0.00000 HETATM 1 Ni 0.00000 0.00000 0.00000 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -234.408884652 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+10

XTLGRF 200 DESCRP 2f698c6f24a158f REMARK created by reax.geo CRYSTX 4.35097 4.35097 4.35097 37.77169 37.77169 37.77169 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.17715 1.89112 5.52796 Al 1 1 0.00000 HETATM 1 Ni 2.37235 3.81123 11.14068 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -232.359661131 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+12

XTLGRF 200 DESCRP f0398833d40d7ed REMARK created by reax.geo CRYSTX 4.37719 4.37719 4.37719 37.77167 37.77167 37.77167 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.18119 1.89761 5.54693 Al 1 1 0.00000 HETATM 1 Ni 2.38272 3.82789 11.18938 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -231.519110742 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+15

XTLGRF 200 DESCRP 18fb2774ddf2bff REMARK created by reax.geo CRYSTX 4.41592 4.41592 4.41592 37.77169 37.77169 37.77169 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.18559 1.90467 5.56758 Al 1 1 0.00000 HETATM 1 Ni 2.39961 3.85502 11.26868 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -230.062162884 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+2

XTLGRF 200 DESCRP b5c9f43c1739fa2 REMARK created by reax.geo CRYSTX 4.24283 4.24283 4.24283 37.77173 37.77173 37.77173 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.16226 1.86719 5.45801 Al 1 1 0.00000 HETATM 1 Ni 2.32781 3.73968 10.93153 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -234.340370421 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+4

XTLGRF 200 DESCRP d6547fc4a9cbbba REMARK created by reax.geo CRYSTX 4.27038 4.27038 4.27038 37.77170 37.77170 37.77170 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.16587 1.87300 5.47499 Al 1 1 0.00000 HETATM 1 Ni 2.33934 3.75820 10.98565 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -234.084047406 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+6

XTLGRF 200 DESCRP 58d8a528e7e3451 REMARK created by reax.geo CRYSTX 4.29758 4.29758 4.29758 37.77190 37.77190 37.77190 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.16955 1.87891 5.49225 Al 1 1 0.00000 HETATM 1 Ni 2.35062 3.77632 11.03857 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -233.6563581 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f+8

XTLGRF 200 DESCRP e66ae6536dfbc48 REMARK created by reax.geo CRYSTX 4.32444 4.32444 4.32444 37.77176 37.77176 37.77176 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.17304 1.88451 5.50863 Al 1 1 0.00000 HETATM 1 Ni 2.36189 3.79443 11.09154 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -233.075428449 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-10

XTLGRF 200 DESCRP d7898533abefd14 REMARK created by reax.geo CRYSTX 4.06946 4.06946 4.06946 37.77179 37.77179 37.77179 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.13831 1.82872 5.34555 Al 1 1 0.00000 HETATM 1 Ni 0.01993 0.03202 0.09360 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -231.066999837 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-12

XTLGRF 200 DESCRP 151d265e24aaca2 REMARK created by reax.geo CRYSTX 4.03908 4.03908 4.03908 37.77170 37.77170 37.77170 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.13421 1.82214 5.32632 Al 1 1 0.00000 HETATM 1 Ni 0.02403 0.03860 0.11283 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -229.44957048 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-15

XTLGRF 200 DESCRP ddb94050bd6b70e REMARK created by reax.geo CRYSTX 3.99265 3.99265 3.99265 37.77177 37.77177 37.77177 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.12799 1.81214 5.29707 Al 1 1 0.00000 HETATM 1 Ni 0.03026 0.04861 0.14208 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -226.252416501 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-2

XTLGRF 200 DESCRP b77f88ee348db54 REMARK created by reax.geo CRYSTX 4.18663 4.18663 4.18663 37.77167 37.77167 37.77167 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.15423 1.85430 5.42035 Al 1 1 0.00000 HETATM 1 Ni 0.00400 0.00643 0.01880 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -234.266506038 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-4

XTLGRF 200 DESCRP d1e06d9e0bef0b7 REMARK created by reax.geo CRYSTX 4.15795 4.15795 4.15795 37.77162 37.77162 37.77162 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.15039 1.84814 5.40233 Al 1 1 0.00000 HETATM 1 Ni 0.00784 0.01260 0.03683 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -233.889942969 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-6

XTLGRF 200 DESCRP d54ff840ea97b4f REMARK created by reax.geo CRYSTX 4.12887 4.12887 4.12887 37.77184 37.77184 37.77184 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.14642 1.84175 5.38364 Al 1 1 0.00000 HETATM 1 Ni 0.01182 0.01899 0.05551 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -233.250438378 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/2/eos-exp/f-8

XTLGRF 200 DESCRP faf3d71f227e71e REMARK created by reax.geo CRYSTX 4.09937 4.09937 4.09937 37.77167 37.77167 37.77167 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 1.14238 1.83525 5.36466 Al 1 1 0.00000 HETATM 1 Ni 0.01586 0.02548 0.07449 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -232.319996211 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3

XTLGRF 200 DESCRP 9f23a5d523ba81e REMARK created by reax.geo CRYSTX 2.81673 2.81673 3.00437 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al -0.00000 0.00000 0.00000 Al 1 1 0.00000 HETATM 1 Ni 1.40837 1.40837 1.50219 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -245.307997533 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+0

XTLGRF 200 DESCRP e46d258c64ef4da REMARK created by reax.geo CRYSTX 2.81673 2.81673 3.00437 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al -0.00000 0.00000 0.00000 Al 1 1 0.00000 HETATM 1 Ni 1.40837 1.40837 1.50219 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -245.356402572 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+10

XTLGRF 200 DESCRP b7dc2afb79a7a53 REMARK created by reax.geo CRYSTX 2.90765 2.90765 3.10135 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.88416 2.88416 3.07558 Al 1 1 0.00000 HETATM 1 Ni 1.43186 1.43186 1.52796 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -243.953302149 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+12

XTLGRF 200 DESCRP aa34a7c4db162a1 REMARK created by reax.geo CRYSTX 2.92517 2.92517 3.12003 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.89722 2.89722 3.08956 Al 1 1 0.00000 HETATM 1 Ni 1.43632 1.43632 1.53266 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -243.186616143 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+15

XTLGRF 200 DESCRP 39f1866b9e106f4 REMARK created by reax.geo CRYSTX 2.95105 2.95105 3.14765 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.91884 2.91884 3.11290 Al 1 1 0.00000 HETATM 1 Ni 1.44058 1.44058 1.53694 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -241.809182613 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+2

XTLGRF 200 DESCRP b244fc3921440c6 REMARK created by reax.geo CRYSTX 2.83539 2.83539 3.02427 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.83050 2.83050 3.01881 Al 1 1 0.00000 HETATM 1 Ni 1.41325 1.41325 1.50765 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -245.459485242 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+4

XTLGRF 200 DESCRP 55c2636aa4e0823 REMARK created by reax.geo CRYSTX 2.85380 2.85380 3.04391 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.84445 2.84445 3.03351 Al 1 1 0.00000 HETATM 1 Ni 1.41771 1.41771 1.51259 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -245.353104849 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+6

XTLGRF 200 DESCRP d712472047345e7 REMARK created by reax.geo CRYSTX 2.87197 2.87197 3.06329 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.85750 2.85750 3.04722 Al 1 1 0.00000 HETATM 1 Ni 1.42284 1.42284 1.51826 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -245.053680825 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f+8

XTLGRF 200 DESCRP ec9d7ced33e60b9 REMARK created by reax.geo CRYSTX 2.88993 2.88993 3.08244 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 2.87072 2.87072 3.06122 Al 1 1 0.00000 HETATM 1 Ni 1.42758 1.42758 1.52341 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -244.580768898 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-10

XTLGRF 200 DESCRP d388c64cd56ab2c REMARK created by reax.geo CRYSTX 2.71952 2.71952 2.90069 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.02354 0.02354 0.02711 Al 1 1 0.00000 HETATM 1 Ni 1.38482 1.38482 1.47508 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -240.729950874 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-12

XTLGRF 200 DESCRP 510d3c9c74cf7e5 REMARK created by reax.geo CRYSTX 2.69922 2.69922 2.87904 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.02852 0.02852 0.03294 Al 1 1 0.00000 HETATM 1 Ni 1.37984 1.37984 1.46925 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -238.751340135 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-15

XTLGRF 200 DESCRP 684dd3f52bd791a REMARK created by reax.geo CRYSTX 2.66820 2.66820 2.84594 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.03584 0.03584 0.04165 Al 1 1 0.00000 HETATM 1 Ni 1.37253 1.37253 1.46054 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -234.927964701 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-2

XTLGRF 200 DESCRP 8dae7f355878af1 REMARK created by reax.geo CRYSTX 2.79782 2.79782 2.98421 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00491 0.00491 0.00557 Al 1 1 0.00000 HETATM 1 Ni 1.40346 1.40346 1.49662 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -245.016368127 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-4

XTLGRF 200 DESCRP a0aaf9afea39e45 REMARK created by reax.geo CRYSTX 2.77866 2.77866 2.96377 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.00956 0.00956 0.01091 Al 1 1 0.00000 HETATM 1 Ni 1.39881 1.39881 1.49128 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -244.416989676 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-6

XTLGRF 200 DESCRP 245bf84490158b1 REMARK created by reax.geo CRYSTX 2.75923 2.75923 2.94304 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.01414 0.01414 0.01619 Al 1 1 0.00000 HETATM 1 Ni 1.39423 1.39423 1.48600 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -243.524367549 END

file:/home-research/jkitchin/research/fe-ni-al/AlNi_fcc/3/eos-exp/f-8

XTLGRF 200 DESCRP c7e897607f1973f REMARK created by reax.geo CRYSTX 2.73952 2.73952 2.92202 90.00000 90.00000 90.00000 FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5) HETATM 0 Al 0.01871 0.01871 0.02148 Al 1 1 0.00000 HETATM 1 Ni 1.38966 1.38966 1.48071 Ni 1 1 0.00000 FORMAT CONECT (a6,12i6) UNIT ENERGY kcal ENERGY -242.306723688 END #+end_example

  • Generating trainset.in. The trainsets are more complicated to make. The trainset.in file has several different sections. We need to create a dictionary that has the contents of these sections in it, and then a convenient function will write out the file for us. This file has heats of formation, and equation of state data.

#+BEGIN_SRC python import glob, os

from trainset import * from jasp import *

os.chdir('/home-research/jkitchin/research/fe-ni-al/AlNi_fcc') if os.path.exists('trainset.in'): os.unlink('trainset.in')

reference endpoints

with jasp('0') as c0: atoms0 = c0.get_atoms() e0 = atoms0.get_potential_energy()/len(atoms0) d0 = reax_hash(atoms0)

with jasp('1') as c1: atoms1 = c1.get_atoms() e1 = atoms1.get_potential_energy()/len(atoms1) d1 = reax_hash(atoms1)

#reference energies in eV/atom reference_energies = {} reference_energies[atoms0[0].symbol] = (d0, e0) # (description, energy) reference_energies[atoms1[0].symbol] = (d1, e1)

cells = parse_trainset()

dirs = [0, 1, 2, 3]

First we do the equations of state

for wd in dirs: d = str(wd) # directory name as string if (os.path.exists(os.path.join(d,'OUTCAR')) and not os.path.exists(os.path.join(d,'error'))): # geometry of cell with jasp(d) as calc: atoms = calc.get_atoms() cells = cell_parameters(atoms, weight=1.0, cells=cells)

    # equation of state Adri suggested we put a higher weight on
    # points close to the minimum
    eosdir = os.path.join(d,'eos-exp')
    if os.path.isdir(eosdir):
        edirs = glob.glob('%s/*' % eosdir)
        cells['ENERGY'].append('# Volume %s' % reax_hash(atoms))
        for ed in edirs:
            if (os.path.exists(os.path.join(ed,'energy'))
                and not os.path.exists(os.path.join(ed,'error'))):
                with jasp(ed) as calc2:
                    atoms2 = calc2.get_atoms()
                    e1 = atoms.get_potential_energy()
                    e2 = atoms2.get_potential_energy()
                    weight = 0.1 + 0.25*np.abs((e2 - e1))*23.061 #kcal

                    cells = eos(atoms,
                                atoms2,
                                weight=weight,
                                cells=cells)

comment line for readability

cells['ENERGY'].append('# Heats_of_formation')

for i in [0, 1, 2]: with jasp('{}'.format(i)) as calc: atoms = calc.get_atoms()

# This is a heat of formation
cells = energy(atoms,
               reference_energies,
               weight=1.0,
               cells=cells)

write_trainset('trainset.in', cells=cells) #+END_SRC

#+RESULTS:

Now the results.

#+BEGIN_SRC sh cat /home-research/jkitchin/research/fe-ni-al/AlNi_fcc/trainset.in #+END_SRC

#+RESULTS: #+begin_example ENERGY

Volume b92e4a4aaa2b15b

0.10 + b92e4a4aaa2b15b /1 - 96d77167125bccf /1 0.000000 0.29 + b92e4a4aaa2b15b /1 - f9acb4130a63a51 /1 -0.752942 0.36 + b92e4a4aaa2b15b /1 - 72ada980e18d7f7 /1 -1.053542 0.49 + b92e4a4aaa2b15b /1 - 719cb1f2e6d122d /1 -1.573360 0.11 + b92e4a4aaa2b15b /1 - 10976c1b680050a /1 -0.031409 0.13 + b92e4a4aaa2b15b /1 - 769ce5515f17062 /1 -0.128842 0.17 + b92e4a4aaa2b15b /1 - d19b3bb9977fb49 /1 -0.285657 0.22 + b92e4a4aaa2b15b /1 - 438895f7a40ac58 /1 -0.495788 0.39 + b92e4a4aaa2b15b /1 - 2fb84769bac2306 /1 -1.153188 0.53 + b92e4a4aaa2b15b /1 - 228a8dd90a2c50b /1 -1.721481 0.81 + b92e4a4aaa2b15b /1 - b34659113c78767 /1 -2.852300 0.11 + b92e4a4aaa2b15b /1 - 08a1895c184876d /1 -0.043032 0.14 + b92e4a4aaa2b15b /1 - ad475a5750e8ec9 /1 -0.167953 0.20 + b92e4a4aaa2b15b /1 - bb006cbdda12651 /1 -0.387010 0.28 + b92e4a4aaa2b15b /1 - a285da536866087 /1 -0.711824

Volume ae62c3e3e5941fd

0.10 + ae62c3e3e5941fd /1 - 017d4d131e74676 /1 -0.000161 0.45 + ae62c3e3e5941fd /1 - 8bfca6e2cb5a6c4 /1 -1.391478 0.58 + ae62c3e3e5941fd /1 - 807a2ecf09447fd /1 -1.909981 0.80 + ae62c3e3e5941fd /1 - 219ae9ef5ca014c /1 -2.796838 0.12 + ae62c3e3e5941fd /1 - 89b755c7fcb20e8 /1 -0.084288 0.17 + ae62c3e3e5941fd /1 - ce31aa627931319 /1 -0.277009 0.24 + ae62c3e3e5941fd /1 - a7d17f7e79d04ff /1 -0.564579 0.33 + ae62c3e3e5941fd /1 - bd2a33549ac94f9 /1 -0.939413 0.54 + ae62c3e3e5941fd /1 - bd178676bc49638 /1 -1.763129 0.77 + ae62c3e3e5941fd /1 - d6bdf9d1fd6fdd4 /1 -2.688382 1.24 + ae62c3e3e5941fd /1 - 9ff7c76a4ae2d8d /1 -4.561074 0.11 + ae62c3e3e5941fd /1 - 8422db0d9cc1020 /1 -0.039480 0.15 + ae62c3e3e5941fd /1 - a1a3da4ee5c0ee1 /1 -0.217396 0.24 + ae62c3e3e5941fd /1 - 6cf09437f2f3c4d /1 -0.550235 0.36 + ae62c3e3e5941fd /1 - 31718e1780c3ff3 /1 -1.058269

Volume 8e13ad05577dbab

0.10 + 8e13ad05577dbab /1 - cdf1c5197e3f781 /1 -0.000161 0.61 + 8e13ad05577dbab /1 - 2f698c6f24a158f /1 -2.049385 0.82 + 8e13ad05577dbab /1 - f0398833d40d7ed /1 -2.889935 1.19 + 8e13ad05577dbab /1 - 18fb2774ddf2bff /1 -4.346883 0.12 + 8e13ad05577dbab /1 - b5c9f43c1739fa2 /1 -0.068676 0.18 + 8e13ad05577dbab /1 - d6547fc4a9cbbba /1 -0.324999 0.29 + 8e13ad05577dbab /1 - 58d8a528e7e3451 /1 -0.752688 0.43 + 8e13ad05577dbab /1 - e66ae6536dfbc48 /1 -1.333618 0.94 + 8e13ad05577dbab /1 - d7898533abefd14 /1 -3.342046 1.34 + 8e13ad05577dbab /1 - 151d265e24aaca2 /1 -4.959476 2.14 + 8e13ad05577dbab /1 - ddb94050bd6b70e /1 -8.156630 0.14 + 8e13ad05577dbab /1 - b77f88ee348db54 /1 -0.142540 0.23 + 8e13ad05577dbab /1 - d1e06d9e0bef0b7 /1 -0.519103 0.39 + 8e13ad05577dbab /1 - d54ff840ea97b4f /1 -1.158608 0.62 + 8e13ad05577dbab /1 - faf3d71f227e71e /1 -2.089050

Volume 9f23a5d523ba81e

0.11 + 9f23a5d523ba81e /1 - e46d258c64ef4da /1 0.048405 0.44 + 9f23a5d523ba81e /1 - b7dc2afb79a7a53 /1 -1.354695 0.63 + 9f23a5d523ba81e /1 - aa34a7c4db162a1 /1 -2.121381 0.97 + 9f23a5d523ba81e /1 - 39f1866b9e106f4 /1 -3.498815 0.14 + 9f23a5d523ba81e /1 - b244fc3921440c6 /1 0.151488 0.11 + 9f23a5d523ba81e /1 - 55c2636aa4e0823 /1 0.045107 0.16 + 9f23a5d523ba81e /1 - d712472047345e7 /1 -0.254317 0.28 + 9f23a5d523ba81e /1 - ec9d7ced33e60b9 /1 -0.727229 1.24 + 9f23a5d523ba81e /1 - d388c64cd56ab2c /1 -4.578047 1.74 + 9f23a5d523ba81e /1 - 510d3c9c74cf7e5 /1 -6.556657 2.70 + 9f23a5d523ba81e /1 - 684dd3f52bd791a /1 -10.380033 0.17 + 9f23a5d523ba81e /1 - 8dae7f355878af1 /1 -0.291629 0.32 + 9f23a5d523ba81e /1 - a0aaf9afea39e45 /1 -0.891008 0.55 + 9f23a5d523ba81e /1 - 245bf84490158b1 /1 -1.783630 0.85 + 9f23a5d523ba81e /1 - c7e897607f1973f /1 -3.001274

Heats_of_formation

1.00 + b92e4a4aaa2b15b /1 - b92e4a4aaa2b15b / 1.000000 0.000000 1.00 + ae62c3e3e5941fd /1 - ae62c3e3e5941fd / 1.000000 0.000000 1.00 + 8e13ad05577dbab /1 - ae62c3e3e5941fd / 1.000000 - b92e4a4aaa2b15b / 1.000000 -20.882058 ENDENERGY CELL PARAMETERS

created by reax.trainset

b92e4a4aaa2b15b 1.000000 a 2.85573030929 b92e4a4aaa2b15b 1.000000 b 2.85573030929 b92e4a4aaa2b15b 1.000000 c 2.85573030929 b92e4a4aaa2b15b 1.000000 alpha 60.0 b92e4a4aaa2b15b 1.000000 beta 60.0 b92e4a4aaa2b15b 1.000000 gamma 60.0

created by reax.trainset

ae62c3e3e5941fd 1.000000 a 2.48978198238 ae62c3e3e5941fd 1.000000 b 2.48978198238 ae62c3e3e5941fd 1.000000 c 2.48978198238 ae62c3e3e5941fd 1.000000 alpha 60.0 ae62c3e3e5941fd 1.000000 beta 60.0 ae62c3e3e5941fd 1.000000 gamma 60.0

created by reax.trainset

8e13ad05577dbab 1.000000 a 4.21491031746 8e13ad05577dbab 1.000000 b 4.21491031746 8e13ad05577dbab 1.000000 c 4.21491031746 8e13ad05577dbab 1.000000 alpha 37.771789037 8e13ad05577dbab 1.000000 beta 37.771789037 8e13ad05577dbab 1.000000 gamma 37.771789037

created by reax.trainset

9f23a5d523ba81e 1.000000 a 2.81673152555 9f23a5d523ba81e 1.000000 b 2.81673152555 9f23a5d523ba81e 1.000000 c 3.00437259302 9f23a5d523ba81e 1.000000 alpha 90.0 9f23a5d523ba81e 1.000000 beta 90.0 9f23a5d523ba81e 1.000000 gamma 90.0 ENDCELL PARAMETERS #+end_example

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Metadata

python wrappers for generating training files for the ReaxFF code

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