Table 2 Energy difference (Ewetting − Enonwetting) in meV between the wetting and nonwetting configurations for doped and undoped substrates

From: Machine learning of charges and long-range interactions from energies and forces

 

DFT

2G-HDNNP

CACE-SR

4G-HDNNP

SevenNet 3-layers

SevenNet 4-layers

CACE-LR

Doped

-66.9

375

431

-41

141

8

-70.6

Undoped

934.8

375

431

975

721

898

931.3

  1. The density functional theory (DFT), 2G-HDNNP and 4G-HDNNP values are from ref. 12. The SevenNet results are from ref. 74. CACE-SR and CACE-LR are our Cartesian atomic cluster expansion (CACE) short-range and long-range models.
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