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) | 5.892 | 9.351 | 37.089 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.865 | 9.133 | 36.086 | 90.00 | 90.00 | 90.00 | -1396.664 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 5.769 | 9.197 | 35.518 | 90.00 | 90.00 | 90.00 | -162151.523 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 5.894 | 9.354 | 37.103 | 90.00 | 90.00 | 90.00 | -1387.452 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.873 | 9.130 | 36.045 | 90.00 | 90.00 | 90.00 | -1396.650 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.762 | 9.209 | 36.281 | 90.00 | 90.00 | 90.00 | -162151.367 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.941 | 9.328 | 37.118 | 90.00 | 90.00 | 90.00 | -1387.406 eV | 0.20% | 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.