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 | P4/n (85) | 14.325 | 14.325 | 13.483 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P4/n (85) | 14.267 | 14.267 | 13.134 | 90.00 | 90.00 | 90.00 | -1763.697 eV | 0.57% | Download CIF |
| MACE-OFF | P4/n (85) | 13.956 | 13.956 | 13.364 | 90.00 | 90.00 | 90.00 | -195602.016 kJ/mol | 1.01% | Download CIF |
| UMA Best | P4/n (85) | 14.324 | 14.324 | 13.487 | 90.00 | 90.00 | 90.00 | -1755.283 eV | 0.01% | Download CIF |
| GAFF+MACE | P4/n (85) | 14.289 | 14.289 | 13.108 | 90.00 | 90.00 | 90.00 | -1763.695 eV | 0.55% | Download CIF |
| GAFF+MACE-OFF | P4/n (85) | 13.961 | 13.961 | 13.336 | 90.00 | 90.00 | 90.00 | -195601.988 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P4/n (85) | 14.117 | 14.117 | 13.480 | 90.00 | 90.00 | 90.00 | -1755.128 eV | 0.49% | 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.