best-of-atomistic-machine-learning
github.com/judftteam/best-of-atomistic-machine-learning ↗🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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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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Installation instructions →What's inside
Language Models
Materials Discovery
Molecular Dynamics
Active learning
Representation Learning
Data Structures
Showing a sample of 323 resources. View the full list on GitHub →