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Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

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 quantum chemistry package written in Python.

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

Python Library for Automating Molecular Simulation: input preparation, job execution, file management, output processing and building data workflows.

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.

PyTorch toolkit for deep neural networks in atomistic simulations, implementing SchNet, DimeNet++, PaiNN, and GemNet for molecular dynamics and quantum chemistry (900+ stars)

A toolkit for visualizations in materials informatics.

A library for processing, analyzing and modeling spectroscopic data.

A package to 'build' collections of materials properties from the output of computational materials calculations.

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 Simulation Tool for Fractured and Deformable Porous Media.

A molecule manipulation library.

Predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

atomate2 is a library of computational materials science workflows.

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.

Parameter/topology editor and molecular simulator with visualization capability.

A library containing basis sets for use in quantum chemistry calculations. In addition, this library has functionality for manipulation of basis set data.

A package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data.

Interaction Fingerprints for protein-ligand complexes and more.

A tool and library for creating quantum chemistry input files.

Calculate mass, elemental composition, and mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.

This package provides a periodic table of the elements with support for mass, density and xray/neutron scattering information.

Makes alchemical free energy calculations easier by leveraging the full power and flexibility of the PyData stack.

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...

- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.

Convert AMBER forcefields from ANTECHAMBER to GROMACS format.

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

Simple RDKit molecule editor GUI using PySide.

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.

Universal pretrained neural network potential with charge and magnetic moment awareness, trained on 1.5M+ Materials Project inorganic structures for charge-informed molecular dynamics and phase diagram prediction (Berkeley, Nature Machine Intelligence 2023 Cover)

File parser/converter for QM, MD and plane-wave DFT programs.

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).

A library for computational chemistry (DFT) for input file generation, data extraction, method screening and analysis.

Experiments with expanded ensembles to explore chemical space.

A Package For Training SNAP Interatomic Potentials for use in the LAMMPS molecular dynamics package.

NIST's open-source platform for data-driven atomistic materials design, integrating DFT datasets (JARVIS-DFT), machine learning property prediction (JARVIS-ML), and a comprehensive leaderboard for benchmarking materials AI methods across the periodic table (384+ stars)

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

General purpose tools for high-throughput catalysis.

Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation.

A module for solving and visualizing the Schrödinger equation.