Table 1 The CTM model parameters comparison and the relative XAS curve loss.

From: Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization

Name

Udd

Upd

∆

\(F_{dd}^2\)

\(F_{dd}^4\)

\(F_{pd}^2\)

\(G_{pd}^1\)

\(G_{pd}^3\)

Ref. 9

7.30

8.50

4.70

11.14

6.87

6.67

4.92

2.80

ABO

8.05

10.80

4.84

10.74

8.53

8.25

5.83

1.81

Name

Dq

DqL

Veg

Vt2g

ξ3d

ξ2p

Bex

Loss

Ref. 9

0.56

1.44

2.06

1.21

0.081

11.51

0.12

26.96

ABO

1.60

1.20

0.49

1.22

0.120

11.35

0.29

21.57

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