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) | 6.553 | 11.405 | 12.796 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.430 | 10.959 | 12.253 | 90.00 | 90.00 | 90.00 | -587.168 eV | 1.67% | Download CIF |
| MACE-OFF | P212121 (19) | 6.451 | 10.965 | 12.742 | 90.00 | 90.00 | 90.00 | -112661.133 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 6.581 | 11.482 | 12.846 | 90.00 | 90.00 | 90.00 | -583.862 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.411 | 11.008 | 12.180 | 90.00 | 90.00 | 90.00 | -587.166 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.431 | 11.097 | 12.764 | 90.00 | 90.00 | 90.00 | -112661.108 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.307 | 12.138 | 12.761 | 90.00 | 90.00 | 90.00 | -583.722 eV | 1.74% | 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.