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) | 8.561 | 11.311 | 18.269 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.349 | 10.986 | 18.331 | 90.00 | 90.00 | 90.00 | -1166.140 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 8.437 | 11.237 | 18.049 | 90.00 | 90.00 | 90.00 | -187631.357 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 8.554 | 11.310 | 18.265 | 90.00 | 90.00 | 90.00 | -1158.985 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.436 | 10.435 | 18.687 | 90.00 | 90.00 | 90.00 | -1166.843 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.612 | 11.350 | 17.162 | 90.00 | 90.00 | 90.00 | -187630.823 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.795 | 11.191 | 17.887 | 90.00 | 90.00 | 90.00 | -1158.351 eV | 0.98% | 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.