Open Source

• pymatgen

  1948 ⭐ 1050 commits Maintainer

  One of the largest and most popular open source materials analysis codes that defines classes for structures, molecules, slabs, etc. and interfaces seamlessly with various other materials codes. It also powers the Materials Project.

• MatterViz

  358 ⭐ 546 commits Lead

  A library of Svelte components for building interactive web apps with performant chemistry visualizations like periodic tables, Bohr atoms, nuclei, heatmaps, scatter plots.

• Matbench Discovery

  248 ⭐ 530 commits Lead

  Benchmark for machine learning energy models simulating a real-world materials discovery campaign.

• pymatviz

  332 ⭐ 482 commits Lead

  A toolkit for visualizations in materials informatics to complement pymatgen.

• Svelte Widgets

  377 ⭐ 416 commits Lead

  Keyboard-friendly, accessible and customizable Svelte components incl. MultiSelect, Toc, PageSearch and more.

• atomate2

  343 ⭐ 386 commits Maintainer

  atomate2 is a library of computational materials science workflows used by the Materials Project and beyond.

• Diagrams

  683 ⭐ 281 commits Lead

  Typst and LaTeX diagrams of concepts in physics/chemistry/ML.

• CHGNet

  402 ⭐ 196 commits Maintainer

  Pretrained universal neural network potential for charge-informed atomistic modeling published on the Sep 2023 cover of NMI.

• jobflow

  127 ⭐ 153 commits Maintainer

  jobflow is a library for writing computational workflows. It provides the plumbing underlying atomate2 and was adopted by several other workflow libraries.

• Tensorboard Reducer

  78 ⭐ 104 commits Lead

  Reduce multiple PyTorch TensorBoard runs to new events/CSV/JSON. Good for model ensembles.

• Normalizing Flows

  1637 ⭐ 80 commits Lead

  Curated list of resources for learning and using normalizing flows, a powerful tool in ML for modeling probability distributions.

• MatCalc

  150 ⭐ 77 commits Maintainer

  A Python library for calculating materials properties from ML force field potential energy surfaces.

• MLIP PES softening

  24 ⭐ 61 commits Contributor

  Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuning

• TorchSim

  487 ⭐ 39 commits Maintainer

  Torch-native, batchable, atomistic simulations.

• Dielectrics

  14 ⭐ 31 commits Lead

  Pushing the Pareto front of band gap and permittivity with ML-guided dielectrics discovery incl. experimental synthesis.

• MACE Foundation Models

  301 ⭐ 1 commits Contributor

  Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

• MatPES

  59 ⭐ Contributor

  A foundational DFT potential energy dataset for materials covering 89 elements and emphasizing data diversity and quality (at PBE and r2SCAN level).

• Materials Project

  Former staff member

  Widely used database, website, API and OSS ecosystem built for computing properties of inorganic materials.