A differentiable loss based on the partition function modulus on the Lee-Yang circle refines force fields to match gas-liquid and solid-liquid phase diagrams, with Cu enthalpy and heat capacity improved as out-of-target tests.
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Lee-Yang Theory Guided Force Field Refinement Based on Phase Diagrams
A differentiable loss based on the partition function modulus on the Lee-Yang circle refines force fields to match gas-liquid and solid-liquid phase diagrams, with Cu enthalpy and heat capacity improved as out-of-target tests.