crystal-structure topic

Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science

mpds-io

A Julia wrapper for the spglib C-API

singularitti

Symmetry crystal combinatorial optimization program for crystal prediction.

TheCatOfHs

Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

NaveenKaliannan

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereo...

seto77

State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.

FERMat-ML