HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 9.816 | 11.381 | 13.411 | 99.22 | 92.06 | 100.58 | - | - | Download CIF |
| MACE | P-1 (2) | 10.350 | 11.071 | 12.101 | 91.68 | 93.79 | 92.51 | -841.016 eV | 4.60% | Download CIF |
| MACE-OFF | P-1 (2) | 9.711 | 11.105 | 13.347 | 98.32 | 92.38 | 100.52 | -88401.077 kJ/mol | 0.78% | Download CIF |
| UMA Best | P-1 (2) | 9.883 | 11.324 | 13.463 | 99.10 | 92.34 | 99.42 | -837.318 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.324 | 11.071 | 12.074 | 91.72 | 93.65 | 92.28 | -841.021 eV | 4.59% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.469 | 10.981 | 13.336 | 96.30 | 92.35 | 99.33 | -88401.109 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.447 | 11.245 | 13.600 | 95.32 | 91.05 | 97.19 | -837.347 eV | 1.83% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.