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) | 5.953 | 11.303 | 15.857 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.759 | 10.726 | 15.297 | 90.00 | 90.00 | 90.00 | -716.227 eV | 1.98% | Download CIF |
| MACE-OFF | P212121 (19) | 5.851 | 11.105 | 14.324 | 90.00 | 90.00 | 90.00 | -70858.155 kJ/mol | 2.19% | Download CIF |
| UMA Best | P212121 (19) | 5.955 | 11.307 | 15.864 | 90.00 | 90.00 | 90.00 | -711.404 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.797 | 10.825 | 15.068 | 90.00 | 90.00 | 90.00 | -716.181 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.855 | 11.079 | 14.809 | 90.00 | 90.00 | 90.00 | -70858.015 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.976 | 11.222 | 15.308 | 90.00 | 90.00 | 90.00 | -711.395 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.