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ChemMatData

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The chem_mat_data package provides easy access to a large range of property prediction datasets from Chemistry and Material Science. The aim of this package is to provide the datasets in a unified format suitable to machine learning applications and specifically to train graph neural networks (GNNs).

Specifically, chem_mat_data addresses these aims by providing simple, single-line command line (CLI) and programming (API) interfaces to download datasets either in raw or in processed (graph) format.

Features:

  • 🐍 Easily installable via pip
  • 📦 Instant access to a collection of datasets across the domains of chemistry and material science
  • 🤖 Direct support of popular graph deep learning libraries like Torch/PyG and Jax/Jraph
  • 🤝 Large python version compatibility
  • ⌨️ Comprehensive command line interface (CLI)