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 | P-1 (2) | 7.894 | 11.050 | 11.748 | 81.35 | 77.01 | 69.53 | - | - | Download CIF |
| MACE | P-1 (2) | 7.858 | 10.972 | 11.651 | 81.26 | 76.86 | 70.07 | -666.871 eV | 0.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.725 | 10.943 | 11.599 | 89.14 | 76.49 | 69.53 | -69730.693 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 7.903 | 11.067 | 11.763 | 81.33 | 76.99 | 69.54 | -665.362 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.841 | 10.896 | 11.498 | 81.62 | 77.17 | 71.65 | -666.887 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.767 | 10.846 | 11.678 | 88.79 | 76.17 | 69.12 | -69730.682 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.909 | 11.040 | 11.840 | 81.18 | 76.69 | 69.91 | -665.360 eV | 0.26% | 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.