| # Attribution |
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|
| - **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 in |
| `dft/*/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). |
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