Dataset
datasets_for_magnetic_MTP_NatSR2024_training
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| Name | datasets_for_magnetic_MTP_NatSR2024_training |
|---|---|
| Extended ID | datasets_for_magnetic_MTP_NatSR2024_training__Kotykhov-Gubaev-Hodapp-Tantardini-Shapeev-Novikov__DS_mf8sn11cn6wa_0 |
| Description | This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentrations of Fe and Al (Al concentrations from 0%-50%), with fully equilibrated and perturbed atomic positions, lattice vectors and magnetic moments represented. |
| Authors |
Alexey S. Kotykhov Konstantin Gubaev Max Hodapp Christian Tantardini Alexander V. Shapeev Ivan S. Novikov |
| DOI |
10.60732/9d635e27
https://commons.datacite.org/doi.org/10.60732/9d635e27 https://doi.datacite.org/dois/10.60732%2F9d635e27 https://doi.org/10.60732/9d635e27 Cite as: Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. "datasets for magnetic MTP NatSR2024 training." ColabFit, 2024. https://doi.org/10.60732/9d635e27. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Al (28.53%) Fe (71.47%) |
| Number of Configurations | 2,012 |
| Number of Atoms | 11,440 |
| Links |
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP https://doi.org/10.1038/s41598-023-46951-x |
| Configuration Sets by Name |
datasets_for_magnetic_MTP_NatSR2024_training_Fe — Fe-only configurations from datasets_for_magnetic_MTP_NatSR2024_training datasets_for_magnetic_MTP_NatSR2024_training_Fe_Al — Fe-Al configurations from datasets_for_magnetic_MTP_NatSR2024_training, in which the concentration of Al varies from 0%-50% |
| Configuration Sets by ID |
CS_9ani257ks8ln_0 CS_d6bdgv4wuls3_0 |
| Calculated Properties | |
| ColabFit ID | DS_mf8sn11cn6wa_0 |
| Files | colabfitspec.json |
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