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) | 7.136 | 11.514 | 24.253 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.135 | 11.492 | 24.234 | 90.00 | 90.00 | 90.00 | -1388.395 eV | 0.05% | Download CIF |
| MACE-OFF | P212121 (19) | 7.062 | 11.291 | 23.963 | 90.00 | 90.00 | 90.00 | -137673.219 kJ/mol | 0.70% | Download CIF |
| UMA Best | P212121 (19) | 7.137 | 11.518 | 24.260 | 90.00 | 90.00 | 90.00 | -1384.063 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.121 | 11.335 | 24.402 | 90.00 | 90.00 | 90.00 | -1388.417 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.034 | 11.229 | 24.135 | 90.00 | 90.00 | 90.00 | -137673.220 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.030 | 11.464 | 24.641 | 90.00 | 90.00 | 90.00 | -1384.049 eV | 0.59% | 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.