2026-10-13T13:37:30Z https://api.figshare.com/v2/oai

oai:figshare.com:article/22715158 2026-09-14T09:33:42Z category_25144 category_25162 category_25186 item_type_3 month_year_09_2026

Matbench Discovery - Data Files Janosh Riebesell (13245669) Inorganic materials (incl. nanomaterials) Structure and dynamics of materials Cheminformatics and quantitative structure-activity relationships materials discovery inorganic crystal stability machine learning interatomic potential Bayesian optimization high-throughput search convex hull <p dir="ltr">These are the v1 data files for Matbench Discovery, a benchmark for machine learning energy models on inorganic crystal stability prediction from unrelaxed structures. It contains relaxed structures of the MP training set, initial+relaxed structures of the WBM test set, plus several checkpoints for models trained on this data specifically for this benchmark.</p><p dir="ltr">For a description of each file, see https://matbench-discovery.materialsproject.org/data#--direct-download.</p><p dir="ltr">The full MPtrj training set containing 1.3M structures along with their energies, forces, stresses and magmons is available at <a href="https://figshare.com/articles/dataset/23713842" target="_blank">https://figshare.com/articles/dataset/23713842.</a></p> 2023-04-28T03:25:33Z Dataset Dataset 10.6084/m9.figshare.22715158.v38 https://figshare.com/articles/dataset/Matbench_Discovery_v1_0_0/22715158 CC BY 4.0