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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

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

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Parsers and algorithms for computational chemistry logfiles

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Manipulating VASP files with Python.

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Converts an xyz file to an RDKit mol object

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

Heavyweight plotting tools for ab initio calculations

A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)

A Python wrapper for PaDEL-Descriptor software

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Quantum chemistry program executor and IO standardizer (QCSchema).

automated reaction profile generation