3 papers
physics.chem-ph2024
Can We Learn the Energy of Sublimation of Ice from Water Clusters?
Joe Bowman, Qi Yu, Chen Qu +2
This short paper reports a study of the electronic dissociation energies, De, of water clusters from direct ab initio (mostly CCSD(T)) calculations and the q-AQUA and MB-pol potent…
physics.chem-ph2024
-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
Apurba Nandi, Priyanka Pandey, Paul L. Houston +5
Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation…
physics.chem-ph2024
No Headache for PIPs: A PIP Potential for Aspirin Outperforms Other Machine-Learned Potentials
Paul L. Houston, Chen Qu, Qi Yu +4
Assessments of machine-learned (ML) potentials are an important aspect of the rapid development of this field. We recently reported an assessment of the linear-regression permutati…