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) | 6.297 | 12.593 | 18.072 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.971 | 11.990 | 17.864 | 90.00 | 90.00 | 90.00 | -981.885 eV | 1.85% | Download CIF |
| MACE-OFF | P212121 (19) | 6.150 | 11.965 | 17.596 | 90.00 | 90.00 | 90.00 | -106410.389 kJ/mol | 1.66% | Download CIF |
| UMA Best | P212121 (19) | 6.299 | 12.596 | 18.077 | 90.00 | 90.00 | 90.00 | -979.442 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.985 | 11.994 | 17.831 | 90.00 | 90.00 | 90.00 | -981.453 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.082 | 12.118 | 17.775 | 90.00 | 90.00 | 90.00 | -106410.234 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.184 | 12.453 | 18.042 | 90.00 | 90.00 | 90.00 | -979.403 eV | 0.51% | 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.