A conda-smithy repository for torchmd-net.

MoleculeKit: Your favorite molecule manipulation kit

Models trained on the SPICE dataset

AIMNet-NSE model

Atoms In Molecules Neural Network Potential

Training neural network potentials

High-performance operations for neural network potentials

A conda-smithy repository for openmm-torch.

Content of https://openmm.org

Quantum chemistry and solid state physics software package

Graph Neural Network Library for PyTorch

Install Conda and friends on Google Colab, easily

High level API for using machine learning models in OpenMM simulations

OpenMM plugin to interface with PLUMED

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

OpenMM plugin to define forces with neural networks

SchNetPack - Deep Neural Networks for Atomistic Systems

The official sources for the RDKit library

Dihedral scanner with wavefront propagation

A command line application to launch molecular dynamics simulations with OpenMM

Library for reading and writing chemistry files

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

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

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Systematic force field optimization.

Parameter/topology editor and molecular simulator