csslib 1.0

CSSlib is an open-source code for building configuration search space (CSS) of disordered crystals.

CSSlib

CSSlib is an open-source code for building configuration search space (CSS) of disordered crystals.

Installation

CSSlib requires Supercell program. Details on Supercell installation can be found at the corresponding website.

Tutorial

The best way to learn how to use CSSlib is through the tutorial notebook.

References & Citing

If you use this code, please consider citing works that actively used the CSS approach, which resulted in the creation of this library:

1. 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
2. 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
3. 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