Utilities for research on computational materials science.

VASP calculations:

• VASPKIT

• SeeK-path*

• VTST
  • SCRIPTS

• Bader Charge Analysis - Bader

• COHP Analysis - LOBSTER

Crystal Structure Prediction

• USPEX

• CALYPSO

Workflow

• Atomic Simulation Environment - ASE
• pymatgen
• matminer (Materials Data Mining)
• DScribe
• Materials Cloud