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A selection of tools we use, some we like, and others we develop. Also see our Github and Zenodo groups.
- CarrierCapture.jl: anharmonic carrier capture
- doped: Python toolkit for robust and repeatable charged defect supercell calculations
- effmass: an effective mass package
- PyTASER: simulating transient absorption spectroscopy (TAS) for crystals from first principles
- ShakeNBreak: navigating the defect configurational landscape
- SMACT: semiconducting materials by analogy and chemical theory
- UnlockNN: uncertainty quantification for neural network models of chemical systems
- AFLOW
- AiiDA powers Materials Cloud
- ASE powers Computational Materials Repository with Recipes
- Atomate2
- NOMAD
- Pymatgen powers Materials Project and Crystal Toolkit with Recipes
- CoRE-MOF, QMOF
- CoRE-COF, Curated COFs, ReDD-COFFEE
- Crystalium
- Crystals.ai
- Crystallography Open Database
- CSD, ICSD
- Foundry-ML
- HybriD3 and 2D Metal Halide Perovskites
- MatNavi
- MPDS
- NIST-Jarvis
- Nomad Repository
- NREL Materials Database
- Open Quantum Materials Database
- Optimade
- CGCNN and MEGNet
- DScribe and MOFDScribe
- Magpie built on Weka and scikit-learn
- Matbench
- MatMiner built on scikit-learn
- SISSO
- Sketch-Map