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Supplementary Information for machine learning surrogate models for particle insertions and element substitutions
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posted on 2024-11-19, 13:06
authored by
Ryosuke Jinnouchi
Parameters for MLFFs, electrostatic potential gaps, tables showing solvation structural data, errors of MLFFs, and explanations for the ideal gas model.
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Physical sciences
Keywords
First-principles calculations
Molecular dynamics calculations
Machine-learned potentials
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CC BY 4.0
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