A high-performance toolkit for atomistic simulations in JAX.

Semiempirical Extended Tight-Binding Program Package

Tools for the creation of reaction energy diagrams

An easy (and fast) API for popular 3D molecular datasets!

Flow Matching for Electron Redistribution

SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.

Chempleter is a lightweight generative model to predict syntactically valid extensions of molecular structures.

The Chemical Data Processing Toolkit

Modular deep learning framework for chemical reactions 🧪🔥

Torch-native, batchable, atomistic simulations.

Differentiable, Hardware Accelerated, Molecular Dynamics

Batched optimisation algorithms for neural network potential driven molecular dynamics.

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Practical Cheminformatics Tutorials

Distributed Evolutionary Algorithms in Python

Conversion tool for molecular simulations

The code of MolView.org

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

Public development project of the LAMMPS MD software package

Packmol - Initial configurations for molecular dynamics simulations

[ICML 2021, Long Talk] Delving into Deep Imbalanced Regression

PyTorch 1.7.0 and torchvision 0.8.0 builds for RaspberryPi 4 (32bit OS)

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies