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

High level API for using machine learning models in OpenMM simulations

A machine learning compiler for GPUs, CPUs, and ML accelerators

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

Slurm type job submit tool for ByteDance volc platform

Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

Zhejiang University Graduation Thesis LaTeX Template

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

An open-source platform for developing protein models beyond AlphaFold.

PointFlow : 3D Point Cloud Generation with Continuous Normalizing Flows

OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

FLOT: Scene Flow Estimation by Learned Optimal Transport on Point Clouds

OpenMM plugin to define forces with neural networks

A docker of DeePMD-kit

Build and run Docker containers leveraging NVIDIA GPUs