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cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

generate

genshin-impact-helper

Auto get Genshin Impact daily bonus by GitHub Actions. 米游社原神自动每日签到

genshin-impact-script

原神脚本，包含自动钓鱼、自动拾取、战斗辅助等多项功能。A sweet genshin impact script, contains many functions such as auto-fishing, auto-pickup, battle assist, etc.

genshin-sign

原神自动签到

genshin-sign2

gpumd

Graphics Processing Units Molecular Dynamics

hotpp

i-pi

i-PI: a universal force engine

jjxrd

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

nep_cpu

Serial CPU version of NEP

nju-clock-in

南京大学自动打卡

nnpot

pycqg

A Python package for construction and analysis of crystal quotient graphs.

pynep

A python interface of NEP

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

reann