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) | 8.938 | 10.375 | 18.942 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.721 | 10.128 | 18.426 | 90.00 | 90.00 | 90.00 | -1128.120 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 8.734 | 10.065 | 18.586 | 90.00 | 90.00 | 90.00 | -110754.904 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 8.883 | 10.305 | 18.847 | 90.00 | 90.00 | 90.00 | -1122.344 eV | 0.30% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.554 | 10.214 | 18.416 | 90.00 | 90.00 | 90.00 | -1128.115 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.448 | 10.139 | 18.561 | 90.00 | 90.00 | 90.00 | -110755.008 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.581 | 10.321 | 18.727 | 90.00 | 90.00 | 90.00 | -1122.370 eV | 0.94% | 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.