A differentiable OPLS-AA reparameterization fitted to density and validated on conductivity enables high-throughput MD of >10,000 Li-ion electrolyte formulations and a five-property dataset.
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Differentiable OPLS Force Field Parameterization for Ionic Electrolytes and High-Throughput Application to Lithium-ion Batteries
A differentiable OPLS-AA reparameterization fitted to density and validated on conductivity enables high-throughput MD of >10,000 Li-ion electrolyte formulations and a five-property dataset.