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best-of-atomistic-machine-learning

github.com/judftteam/best-of-atomistic-machine-learning ↗

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

730
GitHub Stars
308
Curated Resources
23
Categories
55 min ago
Last Refreshed
Active learningCommunity resourcesDatasetsData StructuresDensity functional theory (ML-DFT)Educational ResourcesExplainable Artificial intelligence (XAI)Electronic structure methods (ML-ESM)General ToolsGenerative ModelsInteratomic Potentials (ML-IAP)Language ModelsMaterials DiscoveryMathematical toolsMolecular DynamicsProbabilistic MLRepresentation EngineeringRepresentation LearningUniversal PotentialsUnsupervised LearningVisualizationWavefunction methods (ML-WFT)Contribution

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What's inside

Molecular Dynamics

Universal Potentials

Materials Discovery

  • Conda

  • GitHub

    11% open · ⏱️ 12.04.2026):

  • GitHub

    1% open · ⏱️ 16.10.2026):

  • GitHub

    5% open · ⏱️ 27.08.2026):

  • GitHub

    50% open · ⏱️ 28.09.2026):

  • GitHub

    89% open · ⏱️ 29.04.2026):

Data Structures

  • Conda

  • GitHub

    7% open · ⏱️ 12.09.2026):

  • GitHub

    20% open · ⏱️ 15.10.2026):

  • GitHub

    70% open · ⏱️ 11.05.2026):

  • GitHub

    28% open · ⏱️ 11.08.2026):

Interatomic Potentials (ML-IAP)

Datasets

Representation Engineering

Showing a sample of 308 resources. View the full list on GitHub →