Computational Materials Design Tools

Note: this list is not comprehensive, but contains tools we often employ, and some we develop.

Databases and Frameworks

Crystal Structure Prediction

Electronic Structure

Halide Perovskites and Solar Energy


Lattice dynamic calculators

  • Phonopy (harmonic lattice dynamics)
  • Phono3py (anharmonic lattice dynamics)

Pre and post-processing



Point Defects and Solid Solutions

  • ATAT (alloy toolkit)
  • CASM (alloy toolkit)
  • CPLAP (chemical potential space)
  • SC-FERMI (self-consistent concentrations)
  • SOD (partial occupancy and solid-solutions)
  • Transformer (structure generator)

Charged defect corrections

Python and Friends

Writing manuscripts