lammps topic
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
pyscal
Python library written in C++ for calculation of local atomic structural environment
calphy
A Python library and command line interface for automated free energy calculations
pair_allegro
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
polymer_metal_interface
Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
graphene_tensile_test
LAMMPS scripts to simulate uniaxial tensile test of a graphene Sample
pyiron_meltingpoint
A fully automated approach to determine the melting temperature of crystalline materials
lammps-data-processing
针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。
New-Version-Spectral-decomposition-python-tools
(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.