https://researchdata.se/en/catalogue Search results en This record accompanies the publication "Predicting neutron experiments from first principles: A workflow powered by machine learning". It comprises the machine-learned interatomic potentials (MLIPs) constructed and employed in that work with their respective training data as well as the experimental inelastic neutron scattering data for crystalline benzene presented in the publication. Hydrogenated Sc-doped BaTiO3 nep-BaScTiOH.txt – MLIP based on the neuroevolution potential (NEP) form nep-BaScTiOH.zip – model ensemble with the underlying training and validation data BaScTiOH-R2SCAN.db – database with reference data, in sql-lite format, readable using the ase package Benzene nep-benzene.txt – MLIP based on the neuroevolution potential (NEP) form nep-benzene.zip – model ensemble with the underlying training and validation data benzene-CX.db – database with reference data, in sql-lite format, readable using the ase package reduced-benzene-tosca.zip – experimental inelastic neutron scattering data Fri, 04 Jul 2025 00:00:00 GMT https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-15809229 https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-15809229 Chalmers University of Technology Lindgren, Eric Jackson, Adam J. Fransson, Erik Berger, Esmée Rudic, Svemir Skoro, Goran Turanyi, Rastislav Mukhopadhyay, Sanghamitra Erhart, Paul This record contains data and code that accompany the paper "Optical line shapes of color centers in solids from classical autocorrelation functions". Specifically it includea databases in ase sqlite format (*.db) with reference data from density functional theory calculations. These data were used in the construction of the machine-learned potential model using the neuroevolution potential (NEP) methodology. The model (nep.txt) is included in a format suitable for the GPUMD package (https://gpumd.org). Note that the atom type information in the databases already includes the labeling of the defect environment that is expected by the NEP model, according to the following rules Si(gs) →  P C(gs) → N Si(ex) → S C(ex) → O The "bulk" species (Si, C) remain unchanged. Fri, 09 Aug 2024 00:00:00 GMT https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-13284739 https://researchdata.se/en/catalogue/dataset/doi-10-5281-zenodo-13284739 Chalmers University of Technology Linderälv, Christopher Österbacka, Nicklas Wiktor, Julia Erhart, Paul