Dataset
datasets_for_magnetic_MTP_NatSR2024_verification
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| Name | datasets_for_magnetic_MTP_NatSR2024_verification |
|---|---|
| Extended ID | datasets_for_magnetic_MTP_NatSR2024_verification__Kotykhov-Gubaev-Hodapp-Tantardini-Shapeev-Novikov__DS_wu6xd9i8cf7i_0 |
| Description | This is the verification dataset (see companion training dataset: datasets_for_magnetic_MTP_NatSR2024_training) used in training a magnetic multi-component machine-learning potential for Fe-Al systems. The configurations from the verification set include different levels of magnetic moment perturbation than configurations from the training set. For this reason, the authors refer to this dataset as a "verification set", rather than a "validation set". |
| Authors |
Alexey S. Kotykhov Konstantin Gubaev Max Hodapp Christian Tantardini Alexander V. Shapeev Ivan S. Novikov |
| DOI |
10.60732/acd42be9
https://commons.datacite.org/doi.org/10.60732/acd42be9 https://doi.datacite.org/dois/10.60732%2Facd42be9 https://doi.org/10.60732/acd42be9 Cite as: Kotykhov, A. S., Gubaev, K., Hodapp, M., Tantardini, C., Shapeev, A. V., and Novikov, I. S. "datasets for magnetic MTP NatSR2024 verification." ColabFit, 2024. https://doi.org/10.60732/acd42be9. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Al (28.27%) Fe (71.73%) |
| Number of Configurations | 336 |
| Number of Atoms | 3,696 |
| 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_verification_Fe — Fe-only configurations from datasets_for_magnetic_MTP_NatSR2024_verification datasets_for_magnetic_MTP_NatSR2024_verification_Fe_Al — Fe-Al configurations from datasets_for_magnetic_MTP_NatSR2024_verification, in which the concentration of Al varies from 0%-50% |
| Configuration Sets by ID |
CS_c1kqznkq8zg9_0 CS_6pgxdc28ztt5_0 |
| Calculated Properties | |
| ColabFit ID | DS_wu6xd9i8cf7i_0 |
| Files | colabfitspec.json |
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