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 | P212121 (19) | 6.344 | 10.159 | 24.639 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.291 | 10.100 | 24.298 | 90.00 | 90.00 | 90.00 | -971.301 eV | 0.47% | Download CIF |
| MACE-OFF | P212121 (19) | 6.292 | 10.308 | 24.135 | 90.00 | 90.00 | 90.00 | -191489.284 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 6.386 | 10.255 | 24.860 | 90.00 | 90.00 | 90.00 | -969.246 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.271 | 9.804 | 24.788 | 90.00 | 90.00 | 90.00 | -971.267 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.413 | 9.872 | 24.536 | 90.00 | 90.00 | 90.00 | -191489.195 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.395 | 10.284 | 24.880 | 90.00 | 90.00 | 90.00 | -969.213 eV | 0.50% | 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.