Computational Resources

• Numerical Materials Simulator

Crystal Structure Databases

• ICSD

• Materials Project 

Electronic Structure / Machine Learning Potential Atomistic Simulation

• VASP

• Quantum Espresso

• Gaussian

• Matlantis

Processing Tools

• Wannier90

• VASPKIT

• EPW

• NEB

• BADER

• COHP

Crystal Structure Prediction

• USPEX

Chemical Reaction Route Exploration

• GRRM 

Phonons

• phonopy

• phono3py

IR, Raman

• Phonopy-Spectroscopy

Point Defects

• pydefect

Crystal Structure Builder / Viewer

• VESTA

• cif2cell

• OVITO

 Automation / Scripting Tools

• ASE

• pymatgen

 Phase diagram

• Chesta