Materials Design Toolkit

Note: this list is not comprehensive, but contains tools we use and some we develop

Databases and Simulation Frameworks

Calculations

Crystal Structures

Machine Learning for Materials

Crystal Structure Prediction

Electronic Structure

Density Functional Theory

Processing Tools

Solar Energy

Phonons

Lattice Dynamic Calculators

Processing Tools

Animations

Datasets

Point Defects and Alloys

  • 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

Publication Tools