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) | 9.244 | 15.941 | 27.604 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.071 | 15.786 | 26.967 | 90.00 | 90.00 | 90.00 | -2677.867 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 8.971 | 15.612 | 27.214 | 90.00 | 90.00 | 90.00 | -261947.743 kJ/mol | 1.07% | Download CIF |
| UMA Best | P212121 (19) | 9.147 | 15.816 | 27.435 | 90.00 | 90.00 | 90.00 | -2668.162 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.943 | 15.751 | 26.915 | 90.00 | 90.00 | 90.00 | -2677.874 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.828 | 15.651 | 26.903 | 90.00 | 90.00 | 90.00 | -261947.961 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.106 | 15.777 | 27.291 | 90.00 | 90.00 | 90.00 | -2666.164 eV | 0.61% | 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.