kpleo/pyraimd

Differentiable, Hardware Accelerated, Molecular Dynamics

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

Torch-native, batchable, atomistic simulations.

Public development project of the LAMMPS MD software package

MDAnalysis is a Python library to analyze molecular dynamics simulations.

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

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

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

Python module for quantum chemistry