Extended Data Fig. 3: Performance of the MB-PIPNet model for methane-water clusters and liquid CO2. | Nature Computational Science

Extended Data Fig. 3: Performance of the MB-PIPNet model for methane-water clusters and liquid CO2.

From: Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials

Extended Data Fig. 3: Performance of the MB-PIPNet model for methane-water clusters and liquid CO2.

(a) Correlation plots of test datasets for gas-phase CH4(H2O)2 cluster with reference energies calculated using previously reported potential56. (b) Correlation plots of test datasets for liquid CO2 with 64 molecules in simulation box with reference energies calculated at the BLYP-D3 level of theory57.

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