Solvation free energies from machine learning molecular dynamics

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Bonnet, Nicephore</dc:creator>
  <dc:creator>Marzari, Nicola</dc:creator>
  <dc:date>2024-05-27</dc:date>
  <dc:description>In this paper, we propose an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approach is first re-expressed within the quasi-chemical theory of solvation. Then, to allow for longer simulation times than the original first-principles molecular dynamics approach and thus improve the convergence of statistical averages at a fraction of the original computational cost, a machine-learned (ML) energy function is trained on FP energies and forces and used in the MD simulations. The ML workflow and MD simulation times (≈200 ps) are adjusted to converge the predicted solvation energies within a chemical accuracy of 0.04 eV. The extension is successfully benchmarked on the same set of alkaline and alkaline-earth ions.
The record includes all molecular-dynamics trajectories, energies and forces used to obtain the solvation energies of alkaline and alkaline-earth ions in water, as reported in Table 2 of referenced paper.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.80</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:a0-jh</dc:identifier>
  <dc:identifier>mcid:2024.80</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2061</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>solvation</dc:subject>
  <dc:subject>machine learning</dc:subject>
  <dc:subject>molecular dynamics</dc:subject>
  <dc:title>Solvation free energies from machine learning molecular dynamics</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>