2026-10-13T16:45:08Z https://api.figshare.com/v2/oai

oai:figshare.com:article/28437344 2026-09-13T15:54:53Z category_25144 category_25162 category_25186 item_type_3 month_year_09_2026

Matbench Discovery - Model Predictions for Diatomics 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-diatomics <p dir="ltr">This dataset contains model predictions from various models evaluated on the Matbench Discovery benchmark for diatomic energy curves. Task description: Predict potential energy curves for diatomic molecules. For more information about the benchmark and models, visit: https://github.com/janosh/matbench-discovery.</p> 2025-02-18T18:06:44Z Dataset Dataset 10.6084/m9.figshare.28437344.v12 https://figshare.com/articles/dataset/Matbench_Discovery_-_Model_Predictions_for_Diatomics/28437344 CC BY 4.0