#chemistry

Torch-native, batchable, atomistic simulations.

Quantum chemistry program executor and IO standardizer (QCSchema).

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

extract and tweak data from electrochemical tests of cells

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi surfaces, bands+DOS, Brillouin zones, etc.

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The Chemistry Development Kit

Materials Design library. A JavaScript/TypeScript and Python library allowing for the creation and manipulation of material structures from atoms up.

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Message Passing Neural Networks for Molecule Property Prediction

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Library for mass spectrometry projects

eOn v2 and beyond

JavaScript port of OpenChemLib

Common Chemical Libraries

Search the PubChem chemical database for compounds, properties, safety data, bioactivity, cross-references, and entity summaries via MCP. STDIO or Streamable HTTP.

A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.