2026-10-07T06:15:28Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33334329 2026-09-25T18:00:25Z category_30166 category_25258 item_type_3 month_year_09_2026

FP-DeErr convex-hull and elemental-ordering benchmark subsets: ternary chalcogenide phase-change materials Kiyan Amirian (24649185) Felix Adams (24649371) Yifei Mo (3717493) Condensed matter modelling and density functional theory Computational chemistry foundation potentials machine-learning interatomic potentials error decomposition convex hull phase stability elemental ordering phase-change materials DFT chalcogenide FP-DeErr benchmark The filtered benchmark subsets of DFT-relaxed ternary chalcogenide phase-change-material structures used for the convex-hull and elemental-ordering evaluations in FP-DeErr. Two subsets are provided in a single file. The convex-hull subset retains only the lowest-energy ordering of each phase and composition, giving 597 unique structures across 22 binary-binary tie-line systems: 561 ternary structures at intermediate compositions and 36 binary endpoint structures taken from Materials Project entries, with an endpoint shared by more than one tie line counted once. The ordering subset retains groups with at least 20 orderings and keeps the 20 lowest-energy orderings per group, giving 6,100 structures across 305 ordering groups. Ternary hull candidates and ordering entries carry both the initial structure used to start the DFT relaxation and the DFT-relaxed structure, together with the DFT total energy. For the binary endpoints, which come from Materials Project entries, no separate starting geometry was available, so initial_structure is identical to relaxed_structure; endpoint records carry a note recording this. The structures span the composition space of Si, Ge, Sn, Sb, Bi, Ga, In and Ti with Se or Te, generated by interpolating compositions along binary-binary chalcogenide tie lines using isovalent cation or anion substitutions, or aliovalent cation substitutions with charge compensation by cation or anion vacancies. All energies are raw, uncorrected VASP-PBE total energies. No Materials Project MP2020 compatibility correction is applied anywhere in this dataset. This record reorganizes and filters the parent ternary chalcogenide phase-change-material dataset of Adams et al., whose DFT calculations are deposited separately and linked under Related Materials; that record should be cited as the primary source. It is deposited here so that the exact filtered population used in FP-DeErr can be reproduced without users having to re-derive the selection themselves. SHA-256 of the gzip file: 964bff98f5cdc6916462a29d097fce5787028d8a5c6216d1e255eebf1adc32f6The SHA-256 of the decompressed file is given in the accompanying README. The accompanying README documents the full JSON schema. Analysis and generation code: https://github.com/mogroupumd/FP-DeErr . Leaderboard: https://mogroupumd.github.io/FP-DeErr/ 2026-09-25T18:00:25Z Dataset Dataset 10.6084/m9.figshare.33334329.v2 https://figshare.com/articles/dataset/FPBench_convex-hull_and_elemental-ordering_benchmark_subsets_ternary_chalcogenide_phase-change_materials/33334329 CC BY 4.0