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) | 7.299 | 9.227 | 24.944 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.588 | 9.531 | 25.275 | 90.00 | 90.00 | 90.00 | -1123.655 eV | 2.39% | Download CIF |
| MACE-OFF | P212121 (19) | 7.239 | 9.177 | 24.679 | 90.00 | 90.00 | 90.00 | -136989.766 kJ/mol | 0.40% | Download CIF |
| UMA Best | P212121 (19) | 7.302 | 9.232 | 24.947 | 90.00 | 90.00 | 90.00 | -1117.378 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.452 | 8.894 | 23.896 | 90.00 | 90.00 | 90.00 | -1123.008 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.510 | 8.901 | 23.906 | 90.00 | 90.00 | 90.00 | -136989.844 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.672 | 9.088 | 24.227 | 90.00 | 90.00 | 90.00 | -1117.283 eV | 1.58% | 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.