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) | 11.377 | 11.887 | 12.492 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.928 | 11.188 | 12.356 | 90.00 | 90.00 | 90.00 | -1125.205 eV | 1.82% | Download CIF |
| MACE-OFF | P212121 (19) | 11.139 | 11.781 | 12.417 | 90.00 | 90.00 | 90.00 | -136991.114 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 11.380 | 11.890 | 12.498 | 90.00 | 90.00 | 90.00 | -1118.475 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.895 | 11.176 | 12.398 | 90.00 | 90.00 | 90.00 | -1125.217 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.962 | 11.732 | 12.363 | 90.00 | 90.00 | 90.00 | -136991.171 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.210 | 11.862 | 12.593 | 90.00 | 90.00 | 90.00 | -1118.452 eV | 0.41% | 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.