Find open-source science resources

Machine learning interatomic potentials

Graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations, enabling large-scale atomistic modeling with machine learning potentials (MDIL-SNU, MIT License)

E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)

DeepMind's graph neural network for materials exploration, discovering 2.2M new crystal structures (380K most stable) equivalent to 800 years of traditional research, with 520K+ materials dataset open-sourced (Nature 2023)

Meta's comprehensive ML ecosystem for materials/chemistry with 118M+ DFT calculations, EquiformerV2 models achieving top Matbench Discovery performance

Deep learning atomistic model across elements, temperatures, and pressures

Python Materials Genomics: robust materials analysis library defining classes for structures and molecules with support for many electronic structure codes; foundational toolkit powering the Materials Project (Berkeley Lab, 1.8K+ stars)

Universal machine learning interatomic potential for atomistic simulation of materials, molecules, and biomolecules across the periodic table, with open-source pretrained models and inference tools (Orbital Materials, 2024-2025)

Developer toolkit for accelerating training and inference for AI in chemistry and material science, providing optimized GPU-accelerated workflows for molecular and materials machine learning (NVIDIA, 2026)

Diffusion-based generative model for inorganic materials design, steering generation by chemistry, symmetry, bulk modulus, band gap, or magnetic properties, 2× more likely to produce stable novel structures than prior methods, experimentally validated with synthesized TaCr₂O₆ (Microsoft, Nature 2025)

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

Curated list of atomistic ML projects for materials science

Highly scalable equivariant deep learning interatomic potentials enabling million-atom molecular dynamics simulations with ab initio accuracy, building on E(3)-equivariant architectures for large-scale atomistic modeling (mir-group, MIT License, 480+ stars)

Unified latent diffusion transformer that jointly generates periodic crystals and non-periodic molecules, scaling to 500M parameters with SOTA results on QM9, MP20, and GEOM-DRUGS (Meta FAIR, ICML 2025, 310+ stars)

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)

Family of large language models for materials research via continued pretraining of LLaMA-2/3 on ~30B materials science tokens, outperforming commercial LLMs on materials science tasks while identifying "adaptation rigidity" in overtrained models; includes MatNLP benchmark and CIF crystal generation capabilities (IIT Delhi M3RG, MIT License)

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)

Materials informatics benchmark

Crystal property prediction