Skip to main content
Context Awesome

best-of-atomistic-machine-learning

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

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

719
GitHub Stars
309
Curated Resources
23
Categories
18 hours 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

Use this list with your AI agent

Add the Context Awesome MCP server to Claude, Cursor, or any MCP client, then ask:

"Show me universal potentials resources from best-of-atomistic-machine-learning"

Installation instructions →

What's inside

Universal Potentials

Data Structures

  • Conda

  • GitHub

    70% open · ⏱️ 11.05.2026):

  • GitHub

    7% open · ⏱️ 19.08.2026):

  • GitHub

    20% open · ⏱️ 01.09.2026):

  • GitHub

    28% open · ⏱️ 11.08.2026):

Interatomic Potentials (ML-IAP)

Representation Engineering

Molecular Dynamics

Representation Learning

Materials Discovery

  • Conda

  • GitHub

    89% open · ⏱️ 29.04.2026):

  • GitHub

    50% open · ⏱️ 07.07.2026):

  • GitHub

    11% open · ⏱️ 12.04.2026):

  • GitHub

    5% open · ⏱️ 27.08.2026):

Showing a sample of 309 resources. View the full list on GitHub →