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 | Pca21 (29) | 14.440 | 10.627 | 7.217 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.984 | 10.584 | 7.212 | 90.00 | 90.00 | 90.00 | -744.291 eV | 0.61% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.114 | 10.495 | 7.132 | 90.00 | 90.00 | 90.00 | -85218.392 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pca21 (29) | 14.433 | 10.633 | 7.210 | 90.00 | 90.00 | 90.00 | -740.998 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.853 | 10.655 | 7.253 | 90.00 | 90.00 | 90.00 | -744.293 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.813 | 10.563 | 7.161 | 90.00 | 90.00 | 90.00 | -85218.352 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.047 | 10.723 | 7.197 | 90.00 | 90.00 | 90.00 | -740.915 eV | 0.65% | 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.