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) | 7.557 | 14.066 | 19.945 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.982 | 13.262 | 21.959 | 90.00 | 90.00 | 90.00 | -1380.286 eV | 3.90% | Download CIF |
| MACE-OFF | P212121 (19) | 7.406 | 13.896 | 19.329 | 90.00 | 90.00 | 90.00 | -151824.698 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 7.558 | 14.071 | 19.949 | 90.00 | 90.00 | 90.00 | -1374.869 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.227 | 12.970 | 20.687 | 90.00 | 90.00 | 90.00 | -1379.222 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.541 | 12.835 | 20.270 | 90.00 | 90.00 | 90.00 | -151824.425 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.695 | 13.103 | 20.765 | 90.00 | 90.00 | 90.00 | -1374.385 eV | 2.13% | 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.