Summary
Isotropic molecular polarizability as a function of chain length for n-alkanes, n-alkenes, and n-cumulenes. MACE is compared to ORCA calculations at the ωB97M-V/def2-TZVPD level of theory. MAE and RMSE of dipole moments, forces, and energies are provided.
Interactive features
Correlation plots would be good to have but also dipole moment vs chain length since there are expected linear/non-linear relationships that need to be captured.
Category
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Data availability
No response
Computational cost
No response
Additional context
No response
Summary
Isotropic molecular polarizability as a function of chain length for n-alkanes, n-alkenes, and n-cumulenes. MACE is compared to ORCA calculations at the ωB97M-V/def2-TZVPD level of theory. MAE and RMSE of dipole moments, forces, and energies are provided.
Interactive features
Correlation plots would be good to have but also dipole moment vs chain length since there are expected linear/non-linear relationships that need to be captured.
Category
No response
Data availability
No response
Computational cost
No response
Additional context
No response