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) | 4.810 | 17.122 | 23.958 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.645 | 17.121 | 22.889 | 90.00 | 90.00 | 90.00 | -1288.271 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 4.714 | 16.583 | 22.787 | 90.00 | 90.00 | 90.00 | -134744.232 kJ/mol | 1.67% | Download CIF |
| UMA Best | P212121 (19) | 4.745 | 17.100 | 23.910 | 90.00 | 90.00 | 90.00 | -1284.276 eV | 0.28% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.673 | 16.602 | 23.084 | 90.00 | 90.00 | 90.00 | -1288.162 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.726 | 16.517 | 23.120 | 90.00 | 90.00 | 90.00 | -134744.129 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.792 | 16.693 | 23.350 | 90.00 | 90.00 | 90.00 | -1284.336 eV | 0.90% | 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.