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) | 5.237 | 8.930 | 21.442 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.196 | 8.784 | 21.227 | 90.00 | 90.00 | 90.00 | -641.782 eV | 0.57% | Download CIF |
| MACE-OFF Best | P212121 (19) | 5.216 | 8.899 | 21.159 | 90.00 | 90.00 | 90.00 | -120981.455 kJ/mol | 0.34% | Download CIF |
| UMA | P212121 (19) | 5.344 | 9.028 | 21.806 | 90.00 | 90.00 | 90.00 | -638.054 eV | 0.81% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.269 | 8.775 | 21.174 | 90.00 | 90.00 | 90.00 | -641.768 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.283 | 9.086 | 20.809 | 90.00 | 90.00 | 90.00 | -120981.390 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.374 | 9.150 | 22.274 | 90.00 | 90.00 | 90.00 | -637.518 eV | 1.49% | 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.