rgraucrespo/sod

Statistical Mechanics on Lattices

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Defect structure-searching employing chemically-guided bond distortions

atomate2 is a library of computational materials science workflows

The Temperature Dependent Effective Potentials (TDEP) code

Ab initio simulator for thermal transport and lattice anharmonicity

Suite of programs to simulate disordered and nanomaterials

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).