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) | 11.227 | 11.242 | 15.393 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 11.202 | 11.226 | 15.370 | 90.00 | 90.00 | 90.00 | -1274.904 eV | 0.09% | Download CIF |
| MACE-OFF | P212121 (19) | 10.801 | 11.083 | 15.273 | 90.00 | 90.00 | 90.00 | -133279.896 kJ/mol | 1.00% | Download CIF |
| UMA | P212121 (19) | 11.181 | 11.220 | 15.382 | 90.00 | 90.00 | 90.00 | -1269.429 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.874 | 10.881 | 15.847 | 90.00 | 90.00 | 90.00 | -1275.031 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.704 | 10.709 | 15.949 | 90.00 | 90.00 | 90.00 | -133279.793 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.075 | 11.244 | 15.396 | 90.00 | 90.00 | 90.00 | -1269.334 eV | 0.23% | 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.