Table 1 Energy, force, stress, magnetic moment (magmom), decomposition energy, and formation energy prediction MAEs of different methods

From: Cross-functional transferability in foundation machine learning interatomic potentials

Methods

Energy MAE

Force MAE

Stress MAE

Magmom MAE

Decomposition energy MAE

Formation energy MAE

 

(meV/atom)

(meV/Ã…)

(GPa)

(μB)

(meV/atom)

(meV/atom)

Method 1

27

45

0.239

0.019

37.44

43.11

Method 2

26

54

0.266

0.027

41.22

52.43

Method 3

26

52

0.257

0.026

38.54

39.78

Method 4

17

38

0.167

0.023

23.66

29.38

  1. Method 1: Training from scratch; Method 2: TL with trainable AtomRef; Method 3: TL with frozen AtomRef; Method 4: TL with r2SCAN AtomRef.
  2. Bold values indicate the lowest MAE among the methods.
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