Prof. Gabor Csanyi

icon indicating a website link http://www.eng.cam.ac.uk/profiles/gc121 icon indicating an email [email protected]

icon company University of Cambridge icon location Cambridge icon location Gabor Csanyi is Professor of Molecular Modelling in the Engineering Laboratory at the University of Cambridge

Results 3 issues of Prof. Gabor Csanyi

"cutoff" needed by chemiscope-input ?

7 comment

Hi! I'm trying to use chemiscope to visualise a PCA map created by ASAP, using per-atom environments. I created the attached file with ASAP, it's an XYZ because the direct...

broken "-ua" option

5 comment

Hi! I'm trying to compute soap vectors for environments and then PCA the atomic soap vectors. the PCA map appears, but the output file doesn't get written, I get a...

python package

13 comment

hi guys! What is the plan and timescale of making this an installable python package? We are trying to use ASAP in a toolchain together with other tools, and finding...