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 | Pbca (61) | 8.589 | 11.452 | 14.327 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.711 | 11.347 | 14.352 | 90.00 | 90.00 | 90.00 | -932.095 eV | 0.42% | Download CIF |
| MACE-OFF | Pbca (61) | 8.291 | 11.374 | 14.632 | 90.00 | 90.00 | 90.00 | -163278.412 kJ/mol | 1.05% | Download CIF |
| UMA | Pbca (61) | 8.679 | 11.547 | 14.473 | 90.00 | 90.00 | 90.00 | -925.726 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.714 | 11.343 | 14.359 | 90.00 | 90.00 | 90.00 | -932.096 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.258 | 11.357 | 14.760 | 90.00 | 90.00 | 90.00 | -163278.409 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.592 | 11.346 | 14.918 | 90.00 | 90.00 | 90.00 | -925.624 eV | 0.85% | 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.