Table 1 Stability predictions in the expanded Li–Mn–TM–O (TM ∈ {Ti, V, Cr, Fe, Co, Ni, Cu}) composition space.

From: A critical examination of compound stability predictions from machine-learned formation energies

 

ElFrac

Meredig

Magpie

AutoMat

ElemNet

Roost

Candidate compounds

13,659

13,659

13,659

13,659

13,659

13,659

Stable compounds in MP

9

9

9

9

9

9

Compounds predicted stable

685

528

619

541

556

507

% predicted stable

5.0

3.9

4.5

4.0

4.1

3.7

Pred. stable and stable in MP

1

1

1

1

2

1

  1. Candidate compounds were generated by combining all quaternary MP compounds in this space along with quaternary compounds generated by the approach described in ref. 14, resulting in 13,659 candidates. Among these candidates, nine compounds are calculated to be stable in MP. The stability of all candidates was assessed using each compositional model for ΔHf. Note that while all models correctly predict one of nine MP-stable compounds to be stable, this compound is not the same for all models.
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