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) | 5.836 | 7.587 | 40.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.508 | 7.308 | 40.083 | 90.00 | 90.00 | 90.00 | -1178.265 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 5.516 | 7.370 | 39.912 | 90.00 | 90.00 | 90.00 | -123125.498 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 5.751 | 7.494 | 40.181 | 90.00 | 90.00 | 90.00 | -1172.207 eV | 0.45% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.518 | 7.189 | 40.081 | 90.00 | 90.00 | 90.00 | -1178.309 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.582 | 7.252 | 39.678 | 90.00 | 90.00 | 90.00 | -123125.481 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.752 | 7.430 | 39.742 | 90.00 | 90.00 | 90.00 | -1172.083 eV | 0.76% | 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.