leeleolay

Paddle_DeepMD-kit

Awesome-Diffusion-Models-for-Science

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

deep_md_test

deepmd-kit

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

DIG

A library for graph deep learning research

dpd_rbc

Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

KPGT

codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)

lammps

Public development project of the LAMMPS MD software package

LAMMPS_MESO

LAMMPS_MESO_CPU

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

lammps-configs

LAMMPS configuration files

materials_discovery

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

Toolkit4MesoCellModel

creat cell model which is used by mesocale viscoelastic membrane model

Toy-MD

Python code for learning Molecular Dynamics simulations

Transformer-M

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)