Table 2 Volume model summary

From: Machine learning assisted prediction of organic salt structure properties

Added CSP set

Extension

Testing MAE (Å3)

Testing MAFE

Testing ρ

min(VDFT)/Z (Å3)

max(VDFT)/Z (Å3)

Base Model

None

49

0.098

0.95

90.68

440.16

1,3,5-triazine HBr

A

18

0.092

0.72

50.05

209.12

1,2,3-triazine HCl

A

18

0.095

0.73

54.58

248.80

1,2,4-triazine HCl

A

19

0.100

0.72

44.47

246.11

Pyridine HCl

B

18

0.090

0.73

122.97

459.04

Thiophene HCl

C

18

0.095

0.62

107.46

505.52

Piperidine HCl

C

16

0.046

0.40

70.75

116.23

  1. Performance of volume model with 10,000 structures from an extension CSP run added to the fitting set. Each metric only measures the performance of the model on structures from the extension CSP run. The “Base Model” row lists the results for the models described in Subsection III B for baseline comparison. Z is the total number of organic molecules in each unit cell.
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