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A library and command-line tool for building and analyzing complex homogeneous microkinetic models from quantum chemistry calculations, with support for quasi-harmonic thermochemistry, quantum tunnelling corrections, molecular symmetries and more.

A benchmark for ML-guided high-throughput materials discovery.

Library for fast calculations of **mo**lecula**r** **fe**at**u**re**s** from 3D structures for machine learning with a focus on steric descriptors.

Open source PEM (Proton Exchange Membrane) fuel cell simulation tool.

A toolkit for visualizations in materials informatics.

Ensemble of automated machine learning protocols that can be run sequentially through a single command line. The program works for regression and classification problems.

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools.

A package for creating fast and accurate interatomic potentials.

Ensemble of automated QM workflows that can be run through jupyter notebooks, command lines and yaml files.

High-throughput PubChem client for batch queries with caching, validation, rate-limit-aware retries, and a simple CLI.

Automate downloading, opening, and parsing DrugBank.

A package for accessing data from the NIST webbook...

The "FRamewOrk for Molecular AGgregate Excitations" enables localised QM/QM' excited state calculations in a solid state environment.

End-to-end molecular dynamics engine built on PyTorch, enabling differentiable simulations with neural network potentials and GPU acceleration for machine learning-accelerated molecular dynamics (MIT License, 707+ stars)

AstraZeneca's industrial-grade retrosynthetic planning tool using MCTS to recursively decompose molecules into purchasable precursors, with multi-step route scoring and support for custom one-step models (v4.0, 2024)

Tool to build force field input files for molecular simulation.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

ChemFormula provides a class for working with chemical formulas. It allows parsing chemical formulas, calculating formula weights, and generating formatted output strings (e.g. in HTML, LaTeX, or Unicode).

Experiments with expanded ensembles to explore chemical space.

A library for estimating thermochemical properties of molecules and adsorbates using group additivity.

A benchmarking platform for molecular generation models.

A package for benchmarking of models for _de novo_ molecular design.

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

A deep learning framework (based on Chainer) with applications in Biology and Chemistry.

Enables machine learning on three-dimensional molecular structure.

a robust molecular representation learning framework against distribution shifts.

Hierarchical Generation of Molecular Graphs using Structural Motifs.

Crystal property prediction