Attribution
- Alexandria materials database: J. Schmidt et al., "Machine-learning-assisted determination of the global
zero-temperature phase diagram of materials", Adv. Mater. 35, 2210788 (2023), and related releases.
https://alexandria.icams.rub.de (CC BY 4.0). Competitor structures in
dft/*/comp/and their relaxed versions indft/*/runs/agm*/are derived from Alexandria entries with the IDs used as file names. - Materials Project: A. Jain et al., APL Materials 1, 011002 (2013). https://materialsproject.org (CC BY 4.0). Used for novelty matching; IDs only.
- CrystaLLM: L. M. Antunes, K. T. Butler, R. Grau-Crespo, "Crystal structure generation with autoregressive large language modeling", Nat. Commun. 15, 10570 (2024).
- MACE: I. Batatia et al., "MACE: Higher order equivariant message passing neural networks for fast and accurate force fields", NeurIPS 2022; foundation model: Batatia et al., arXiv:2401.00096.
- Quantum ESPRESSO: P. Giannozzi et al., J. Phys.: Condens. Matter 29, 465901 (2017).
- SSSP: G. Prandini et al., npj Comput. Mater. 4, 72 (2018). Not redistributed.
- phonopy: A. Togo, J. Phys. Soc. Jpn. 92, 012001 (2023).
- pymatgen: S. P. Ong et al., Comput. Mater. Sci. 68, 314 (2013).
- OPTIMADE: C. W. Andersen et al., Sci. Data 8, 217 (2021).
- Checked but not redistributed: beta-Ca2CdP2, CCDC deposition 2054635 (used as an extra competitor for lab id 1856; only the resulting energy difference is published).