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MaterialsMaterials Discovery

Materials Discovery

High-throughput screening, generative models for crystal structure prediction, and self-driving labs.

Tools Datasets Awesome Lists

Tools

Generative Models for Structures

CDVAE Crystal diffusion variational autoencoder DiffCSP Diffusion model for crystal structure prediction CrystalFormer Transformer-based crystal structure generation

High-Throughput & Workflow Tools

pymatgen Python Materials Genomics pyiron Integrated development environment for computational materials science atomate2 Library of computational materials science workflows AiiDA Automated infrastructure for ab-initio design CatKit High-throughput catalysis tools

Self-Driving Labs

Self-Driving Lab Demo Hands-on introduction to autonomous laboratory concepts

Cloud Platforms

Azure Quantum Elements Microsoft platform with generative chemistry AiiDAlab Web platform and GUI for AiiDA in the cloud Materials Square Ab initio and CALPHAD simulations cloud

Datasets

Major Databases

Materials Project DFT calculations, properties 500K+ materials AFLOW Crystal structures, properties 3.5M+ entries OQMD Open Quantum Materials Database 1M+ entries Crystallography Open Database Open-access crystal structures 525K+ ICSD Inorganic experimental structures ~290K CSD Organic crystal structures (Cambridge) ~1.3M

Specialized

CoRE MOF 2024 Metal-organic frameworks Hydrogen Storage Materials DB Hydrogen capacity data OMC25 Molecular crystal structures (27M+)

Key Research Groups

  • Aspuru-Guzik Group (Toronto) — Self-driving labs, materials generative models
  • Sparks Group (Utah) — Materials informatics, autonomous experimentation

Awesome Lists

Materials informatics software  Curated materials science databases  ML datasets for porous materials 
Materials ScienceNeural Network Potentials