2 papers
physics.chem-ph2025
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
Domantas Kuryla, Fabian Berger, Gábor Csányi +1
Training of general-purpose machine learning interatomic potentials (MLIPs) relies on large datasets with properties usually computed with density functional theory (DFT). A pre-re…
physics.chem-ph2025
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X. Shi, William Baldwin +5
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (q…