Table 4 The test error ||∆E||2 and ||∆F||2, bond length, bond angle, and vibration frequencies of a single water molecule.

From: Accurate and efficient molecular dynamics based on machine learning and non von Neumann architecture

 

||∆E||2 (meV atom−1)

||∆F||2 (meV Å−1)

O-H bond length (Å)

H-O-H bond angle (°)

Vibration frequency (cm−1)

Scissoring bend

Symmetric stretch

Antisymmetric stretch

NVNMD

0.5

21.4

0.97

104.77

1601.41

3643.20

3816.68

MLMD (DeePMD)

0.3

20.4

0.97

104.87

1588.06

3636.53

3796.67

Difference between NVNMD and MLMD

0.2

1.0

0.00

0.10

13.35

6.67

20.01

  1. ||∆E||2 and ||∆F||2 are root mean errors (RMSE) of system energies and atomic forces, respectively.
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