Table 3 Electronic temperatures used in QE calculations and GAP hyperparameters

From: Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy

Ne/Si

Te (K) [gapped]

Te (K) [non-gapped]

Cutoff [Ã…]

nsparse

\({n}_{\max }\)

\({l}_{\max }\)

0

1579

1579

5.0

12,000

12

10

0.05

1579

395

4.0

6000

10

6

0.1

1579

790

5.0

9000

12

10

0.15

1579

1184

5.5

12,000

14

12

0.2

1579

1579

5.5

12,000

12

12

0.25

1579

1974

5.5

12,000

12

12

0.3

1579

2369

5.5

12,000

12

12

0.4

1579

3158

6.0

12,000

14

12

0.2

3947

1579

5.5

12,000

12

12

  1. List of electronic temperatures used in QE calculations for photoexcited gapped and non-gapped configurations (second and third column, respectively) as a function of fluence (first column). Columns from the fourth on show the optimal hyperparameters used to fit GAP potentials for each database. Optimality is judged from energy, force, and virial RMSEs, and from the accuracy of the phonon dispersion. Starting from 0.1 Ne/Si, higher-energy crystalline phases (hexagonal diamond, bc8, and st12) have been excluded from the database.