yugang-hello

Subgraph_algorithm

This repo includes samples codes of the subgraph generation, subgraph isomorphism matching, subgraph GED verification.

Charge-Equilibration-models

This repo contains scripts to compute partial atomic charges.

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

PWmatMLFF

pymlff

A lightweight python package for reading and writing VASP ML_AB files

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

Subgraph_algorithm

This repo includes samples codes of the subgraph generation, subgraph isomorphism matching, subgraph GED verification.

UQ_singleNN

Code for performing adversarial attacks on atomistic systems using NN potentials

yugang-hello/Charge-Equilibration-models

This repo contains scripts to compute partial atomic charges.

yugang-hello/chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

yugang-hello/nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

yugang-hello/PWmatMLFF

yugang-hello/pymlff

A lightweight python package for reading and writing VASP ML_AB files

yugang-hello/schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

yugang-hello/Subgraph_algorithm

This repo includes samples codes of the subgraph generation, subgraph isomorphism matching, subgraph GED verification.

yugang-hello/UQ_singleNN

Code for performing adversarial attacks on atomistic systems using NN potentials

yugang-hello/GPUMD

Graphics Processing Units Molecular Dynamics

yugang-hello/pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration