2026-10-14T07:23:14Z https://api.figshare.com/v2/oai

oai:figshare.com:article/28642406 2026-09-13T14:46:29Z category_25144 category_25162 category_25186 item_type_3 month_year_09_2026

Matbench Discovery - Model Predictions for Geometry Optimization Janosh Riebesell (13245669) Inorganic materials (incl. nanomaterials) Structure and dynamics of materials Cheminformatics and quantitative structure-activity relationships force field geometry optimization high-throughput crystal structure stability prediction interatomic potential lattice vibrations machine learning materials discovery phonons thermal conductivity task-geo_opt This dataset contains model predictions from various models evaluated on the Matbench Discovery benchmark for the geometry optimization task. Task description: Relaxing atomic positions to minimize the energy For more information about the benchmark and models, visit: https://github.com/janosh/matbench-discovery.<p></p> 2025-03-24T00:22:48Z Dataset Dataset 10.6084/m9.figshare.28642406.v24 https://figshare.com/articles/dataset/Matbench_Discovery_-_Model_Predictions_for_Geometry_Optimization/28642406 CC BY 4.0