CSSlib is an open-source code for building configuration search space (CSS) of disordered crystals.
CSSlib requires Supercell program. Details on Supercell installation can be found at the corresponding website.
The best way to learn how to use CSSlib is through the tutorial notebook.
If you use this code, please consider citing works that actively used the CSS approach, which resulted in the creation of this library:
- A.V. Krautsou, I.S. Humonen, V.D. Lazarev, R.A. Eremin, S.A. Budennyy
"Impact of crystal structure symmetry in training datasets on GNN-based energy assessments for chemically disordered CsPbI3"
https://doi.org/10.1038/s41598-025-92669-3 - N.A. Matsokin, R.A. Eremin, A.A. Kuznetsova, I.S. Humonen, A.V. Krautsou, V.D. Lazarev, Y.Z. Vassilyeva, A.Y. Pak, S.A. Budennyy, A.G. Kvashnin, A.A. Osiptsov
"Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach"
https://doi.org/10.1038/s41524-025-01628-z - R.A. Zaripov, R.A. Eremin, I.S. Humonen, A.V. Krautsou, V.V. Kuznetsov, K.E. GermanS, S.A. Budennyy, S.V. Levchenko
"First-principles data-driven approach for assessment of stability of Tc-C systems"
https://doi.org/10.1016/j.actamat.2025.121704