- Title
- High-Throughput Aqueous Electrolyte Structure Prediction Using IonSolvR and Equivariant Graph Neural Network Potentials
- Creator
- Baker, Sophie; Pagotto, Joshua; Duignan, Timothy T.; Page, Alister J.
- Relation
- ARC.DP190100788 http://purl.org/au-research/grants/arc/DP190100788
- Relation
- The Journal of Physical Chemistry Letters Vol. 14, Issue 42, p. 9508-9515
- Publisher Link
- http://dx.doi.org/10.1021/acs.jpclett.3c01783
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2023
- Description
- Neural network potentials have recently emerged as an efficient and accurate tool for accelerating ab initio molecular dynamics (AIMD) in order to simulate complex condensed phases such as electrolyte solutions. Their principal limitation, however, is their requirement for sufficiently large and accurate training sets, which are often composed of Kohn-Sham density functional theory (DFT) calculations. Here we examine the feasibility of using existing density functional tight-binding (DFTB) molecular dynamics trajectory data available in the IonSolvR database in order to accelerate the training of E(3)-equivariant graph neural network potentials. We show that the solvation structure of Na+ and Cl- in aqueous NaCl solutions can be accurately reproduced with remarkably small amounts of data (i.e., 100 MD frames). We further show that these predictions can be systematically improved further via an embarrassingly parallel resampling approach.
- Subject
- neural network potentials; molecular dynamics; electrolyte solutions; functional theory
- Identifier
- http://hdl.handle.net/1959.13/1495500
- Identifier
- uon:54029
- Identifier
- ISSN:1948-7185
- Language
- eng
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