Table 2 Comparison of test-set MAEs for the different regression methods retrained using fully relaxed geometries for the NOMAD 2018 Kaggle dataset compared with idealized geometries

From: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

Representation

Regression method

Formation energy

Bandgap energy

Mean absolute error (meV/cation)

Mean absolute error (meV)

4-gram

KRR

17a

15b

113a

114b

c/BOP

LGBM

14a

15b

96a

93b

SOAP

NN

11a

13b

84a

98b

  1. aCalculated by using features generated from the fully optimized structure
  2. bCalculated by using features generated from the Vegard’s law structure
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