Name: HEA25S high entropy alloys
License: CC-BY-4.0

Dataset

HEA25S_high_entropy_alloys

Name	HEA25S_high_entropy_alloys
Extended ID	HEA25S_high_entropy_alloys_MazitovSpringerLopanitsynaFrauxDeCeriotti__DS_d5zht3ykr8hi_0
Description	Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Dataset O), 2640 HEA surface slabs (Dataset A), together with 1000 bulk and 1000 surface slabs snapshots from the molecular dynamics (MD) runs (Datasets B and C), and 500 MD snapshots of the 25 elements Cantor-style alloy surface slabs. These splits, along with their respective train, test, and validation splits, are included as configuration sets.
Authors	Arslan Mazitov Maximilian A. Springer Nataliya Lopanitsyna Guillaume Fraux Sandip De Michele Ceriotti
DOI	10.60732/3c5c6e72 https://commons.datacite.org/doi.org/10.60732/3c5c6e72 https://doi.datacite.org/dois/10.60732%2F3c5c6e72 https://doi.org/10.60732/3c5c6e72 Cite as: Mazitov, A., Springer, M. A., Lopanitsyna, N., Fraux, G., De, S., and Ceriotti, M. "HEA25S high entropy alloys." ColabFit, 2024. https://doi.org/10.60732/3c5c6e72. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	Au (4.01%) Fe (4.39%) Ir (3.88%) Mo (4.04%) Sc (3.59%) V (4.04%) Y (3.66%) Ag (4.13%) Co (4.49%) Cr (4.39%) Hf (3.75%) Ni (4.42%) Ta (3.82%) Ti (3.72%) Pd (4.21%) Rh (3.95%) Pt (3.93%) Nb (3.94%) Mn (4.23%) Cu (3.98%) Lu (3.47%) Zn (4.26%) Zr (3.8%) Ru (4.04%) W (3.85%)
Number of Data Objects	15,004
Number of Configurations	15,004
Number of Atoms	633,387
Links	https://doi.org/10.24435/materialscloud:ps-20 http://doi.org/10.48550/arXiv.2310.07604
Configuration Sets by Name	HEA25S_high_entropy_alloys_dataset_A_surface_random_train_step_1 — Configurations from the dataset_A_surface_random: train_step_1 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_A_surface_random_train_step_2 — Configurations from the dataset_A_surface_random: train_step_2 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_A_surface_random_train_step_3 — Configurations from the dataset_A_surface_random: train_step_3 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_A_surface_random_train_step_4 — Configurations from the dataset_A_surface_random: train_step_4 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_A_surface_random_train_step_5 — Configurations from the dataset_A_surface_random: train_step_5 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_A_surface_random_test — Configurations from the dataset_A_surface_random: test split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_A_surface_random_val — Configurations from the dataset_A_surface_random: val split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_train_step_1 — Configurations from the dataset_B_bulk_md: train_step_1 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_train_step_2 — Configurations from the dataset_B_bulk_md: train_step_2 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_train_step_3 — Configurations from the dataset_B_bulk_md: train_step_3 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_train_step_4 — Configurations from the dataset_B_bulk_md: train_step_4 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_train_step_5 — Configurations from the dataset_B_bulk_md: train_step_5 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_test — Configurations from the dataset_B_bulk_md: test split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_B_bulk_md_val — Configurations from the dataset_B_bulk_md: val split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_train_step_1 — Configurations from the dataset_C_surface_md: train_step_1 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_train_step_2 — Configurations from the dataset_C_surface_md: train_step_2 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_train_step_3 — Configurations from the dataset_C_surface_md: train_step_3 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_train_step_4 — Configurations from the dataset_C_surface_md: train_step_4 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_train_step_5 — Configurations from the dataset_C_surface_md: train_step_5 split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_test — Configurations from the dataset_C_surface_md: test split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_C_surface_md_val — Configurations from the dataset_C_surface_md: val split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_D_cantor_train — Configurations from the dataset_D_cantor: train split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_D_cantor_test — Configurations from the dataset_D_cantor: test split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_D_cantor_val — Configurations from the dataset_D_cantor: val split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_O_bulk_random_train — Configurations from the dataset_O_bulk_random: train split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_O_bulk_random_test — Configurations from the dataset_O_bulk_random: test split of HEA25S_high_entropy_alloys HEA25S_high_entropy_alloys_dataset_O_bulk_random_val — Configurations from the dataset_O_bulk_random: val split of HEA25S_high_entropy_alloys
Configuration Sets by ID	CS_qtfltg91kblu_0 CS_onug34t28a56_0 CS_k8uza303gb70_0 CS_cmovszpnh60d_0 CS_3x9i1qna5iyp_0 CS_79ufwjdy5yo5_0 CS_xxhqrs23n3bj_0 CS_j4oalpubz003_0 CS_7brzi9yetznt_0 CS_tyfuq13ypwyj_0 CS_v55xrbjg7mcs_0 CS_aimzk93k96nw_0 CS_psvfrontzyqm_0 CS_w00jti65qc73_0 CS_cfuwdg7a6b1e_0 CS_i9f5u9fzvgcn_0 CS_55w6iye7yv9c_0 CS_acamtwqgfi3z_0 CS_7damwiwdzahf_0 CS_mwxeokglzbw9_0 CS_5lw3c12aaihl_0 CS_33kvwaadsbwz_0 CS_tjt4orwugoxn_0 CS_jc71mi42ecxd_0 CS_9vwp8ip98f52_0 CS_0biszd9d2i9o_0 CS_crohcbrnhpju_0
Data Objects	Too many to display
ColabFit ID	DS_d5zht3ykr8hi_0
Files	colabfitspec.json

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