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) | 10.881 | 14.131 | 16.395 | 69.74 | 77.21 | 71.67 | - | - | Download CIF |
| MACE | P-1 (2) | 10.776 | 13.803 | 16.229 | 70.86 | 75.84 | 73.99 | -1487.252 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 10.693 | 13.612 | 16.447 | 71.83 | 75.42 | 72.69 | -134232.830 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 10.965 | 13.901 | 16.517 | 71.36 | 75.68 | 72.54 | -1482.318 eV | 0.90% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.166 | 14.407 | 16.595 | 70.68 | 76.06 | 72.64 | -1487.118 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.649 | 13.702 | 16.496 | 95.51 | 107.82 | 110.18 | -134233.342 kJ/mol | 9.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.260 | 14.506 | 16.747 | 70.24 | 75.69 | 72.55 | -1482.443 eV | 2.02% | 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.