Softwares
- SPuDS : Structure Prediction Diagnostic Software
- ISOTROPY software suite
- Bond valence calculation
- QSTEM : Quantitative (S)TEM simulation
- SoftBV: Softness-sensitive bond valence sum calculation.
- Vampire: Simulation of magnetic materials.
DFT/MD packages and add-ons
- VASP online-manual
- Quantum Espresso
- GULP
- LAMMPS
- FireWorks : workflow suite
- Pymatgen: setup and analysis of DFT calculations
- ASE : Atomic Simulation Environment
- VTST : VASP transition state tools
- Phonopy : Run and analyze phonon calculations
- ATAT: Construct alloy phase diagrams
Databases
- OQMD : Open Quantum Materials Database
- The Materials Project
- NREL MatDB
- ICSD : International Crystal Structure Database at FIZ Karlsruhe
- NIST CCCBDB : Thermochemical data for molecules
- NIST physical reference data
- Space group tables
- Shannon Radii