Codes
A selection of tools we use, some we like, and others we develop. Also see our Github and Zenodo groups.
Journal of Open Source Software
- 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
Platforms and Toolkits
- AFLOW
- AiiDA powers Materials Cloud
- ASE powers Computational Materials Repository with Recipes
- Atomate2
- NOMAD
- Pymatgen powers Materials Project and Crystal Toolkit with Recipes
Databases and Datasets
- 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
Machine Learning Crystals
- CGCNN and MEGNet
- DScribe and MOFDScribe
- Magpie built on Weka and scikit-learn
- Matbench
- MatMiner built on scikit-learn
- SISSO
- Sketch-Map
Compositional Descriptors and Models
Machine Learning Force Fields (MLFF)
MLFF Benchmarks
Generative AI
Crystal Structure Prediction
Structure Analysis
Electronic Structure
Processing Tools
- AMSET
- BAPT
- BoltzTraP2
- Critic2
- ElectronicLatticeMatch
- Galore
- iFermi
- kgrid
- Lobster and LobsterPy
- Macrodensity
- Packmol
- PyProcar
- SetupKpoints
- Sumo
- Surfaxe
- vaspup2.0
- VASP-Examples
- VASPpy
- VASPsol
- Wannier90
- Z2Pack