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
Simulation Toolkits
- AFLOW
- AiiDA powers Materials Cloud
- ASE powers Computational Materials Repository with Recipes
- Atomate, Atomate2
- NOMAD
- Pymatgen powers Materials Project and Matgenie 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
- NIST-Jarvis
- NREL Materials Database
- Open Quantum Materials Database
- Optimade API
- 2D Metal Halide Perovskites
Machine Learning Crystals
- DScribe, MOFDScribe
- Magpie built on Weka and scikit-learn
- Matbench and Matbench-discovery
- MatMiner built on scikit-learn
- M2Hub
- Sketch-Map
Machine Learning Force Fields
Compositional Descriptors and Models
Crystal Structure Prediction
Structure Analysis
Electronic Structure
Processing Tools
- AMSET
- BAPT
- ElectronicLatticeMatch
- Galore
- iFermi
- kgrid
- Lobster and LobsterPy
- Macrodensity
- Packmol
- SetupKpoints
- Sumo
- Surfaxe
- vaspup2.0
- VASP-Examples
- VASPpy
- VASPsol
- Z2Pack