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

Dataset

HEA25S_high_entropy_alloys

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Name	HEA25S_high_entropy_alloys
Extended ID	HEA25S_high_entropy_alloys__Mazitov-Springer-Lopanitsyna-Fraux-De-Ceriotti__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.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Ag (4.13%) Au (4.01%) Co (4.49%) Cr (4.39%) Cu (3.98%) Fe (4.39%) Hf (3.75%) Ir (3.88%) Lu (3.47%) Mn (4.23%) Mo (4.04%) Nb (3.94%) Ni (4.42%) Pd (4.21%) Pt (3.93%) Rh (3.95%) Ru (4.04%) Sc (3.59%) Ta (3.82%) Ti (3.72%) V (4.04%) W (3.85%) Y (3.66%) Zn (4.26%) Zr (3.8%)
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_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 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
Configuration Sets by ID	CS_0biszd9d2i9o_0 CS_33kvwaadsbwz_0 CS_3x9i1qna5iyp_0 CS_55w6iye7yv9c_0 CS_5lw3c12aaihl_0 CS_79ufwjdy5yo5_0 CS_7brzi9yetznt_0 CS_7damwiwdzahf_0 CS_9vwp8ip98f52_0 CS_acamtwqgfi3z_0 CS_aimzk93k96nw_0 CS_cfuwdg7a6b1e_0 CS_cmovszpnh60d_0 CS_crohcbrnhpju_0 CS_i9f5u9fzvgcn_0 CS_j4oalpubz003_0 CS_jc71mi42ecxd_0 CS_k8uza303gb70_0 CS_mwxeokglzbw9_0 CS_onug34t28a56_0 CS_psvfrontzyqm_0 CS_qtfltg91kblu_0 CS_tjt4orwugoxn_0 CS_tyfuq13ypwyj_0 CS_v55xrbjg7mcs_0 CS_w00jti65qc73_0 CS_xxhqrs23n3bj_0
Calculated Properties	PO_1011610176070126021966016 PO_1138147023121839108949665 PO_1172289584802324904056025 PO_1177817247618432263279455 PO_1182782572466330272105396 PO_1191067775311246733339081 PO_1202887749236199026584166 PO_1218538058195124574494202 PO_1238506336069954362367208 PO_1242355368317258835176182 PO_1244014616968066115850452 PO_1268245725753922431047052 PO_1305313294850408442098643 PO_1572800430141480904510552 PO_1665030970693909324610961 PO_2076112175866007535631527 PO_2081917928646233550797951 PO_2248164408846334673082974 PO_2351122617148176724577879 PO_2353815705602343124188386 PO_2419703624567877499934394 PO_2514656263826824201700994 PO_2701548374923937459176621 PO_2780011122127112187504477 PO_3050231470228469931394291 PO_3229516974097011459131541 PO_3242454626184946801362483 PO_3272998534992288854994142 PO_3809423600476389479865779 PO_3851905124291050064091769 PO_4002216044492970335041682 PO_4098779046707784426591737 PO_4378074858125784485967265 PO_4577735067252943824176942 PO_4609112060586847123183248 PO_4690233607997401995032505 PO_4812379002282737212915981 PO_5298037518655409354990480 PO_5717306915368442558975984 PO_5930690906332122745841463 PO_5959387686349150523749402 PO_6243302883356394330618170 PO_6367391491264825881779224 PO_6702017380945889537537817 PO_6719746664419803703399774 PO_6824964606783304319554582 PO_7057556366933485014486688 PO_7073988346752632212497411 PO_7130295546262355593305554 PO_7149407034892947764565964 PO_7275565734450415259133416 PO_7276437877655714522566550 PO_8302867307276918737652838 PO_8319238199582882456065274 PO_9318623073506603667645630 PO_9335713777891769087919243 PO_9374032162388927259996010 PO_9470303325595763228766796 PO_9706117116587784047865753 PO_9753058047569242026707625
ColabFit ID	DS_d5zht3ykr8hi_0
Files	colabfitspec.json

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