Table 1 Performance of ELSIE algorithm on 19 test spectra
From: Automated generation and ensemble-learned matching of X-ray absorption spectra
Formula | Space group | Absorbing species | Correct structure within top 5 rank? | Correct oxidation state in top entries? | Correct coordination environment in top entries? |
|---|---|---|---|---|---|
SiO2 | \(P3_221\) | Si | No | Yes | Yes |
Si | \(Fd\bar 3m\) | Si | Yes | Yes | Yes |
AlPO4 | \(I\bar 4\) | Al | No | Yes | Yes |
SiC | \(F\bar 43m\) | Si | No | Yes | Yes |
Al2O3 | \(R\bar 3c\) | Al | Yes | Yes | Yes |
Al | \(Fm\bar 3m\) | Al | Yes | Yes | Yes |
Na2O | \(Fm\bar 3m\) | Na | Yes | No | No |
C | \(Fd\bar 3m\) | C | No | Yes | No |
B2O3 | \(P3_221\) | B | Yes | No | No |
Si3N4 | \(P31c\) | Si | Yes | Yes | Yes |
Si3N4 | \(P6_3/m\) | Si | Yes | Yes | Yes |
AlN | \(P6_3mc\) | Al | Yes | Yes | Yes |
NaCl | \(Fm\bar 3m\) | Na | Yes | Yes | Yes |
V2O5 | \(Pmmn\) | V | No | Yes | No |
VO2 | \(P2_1/c\) | V | No | Yes | Yes |
V2O3 | \(R\bar 3c\) | V | No | Yes | Yes |
LiNiO2 | \(R\bar 3m\) | Ni | No | No | Yes |
NiO | \(Fm\bar 3m\) | Ni | Yes | Yes | Yes |
LiCoO2 | \(R\bar 3m\) | Co | Yes | Yes | Yes |
