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) | 8.152 | 11.276 | 17.456 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.041 | 11.426 | 17.110 | 90.00 | 90.00 | 90.00 | -1113.434 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 8.025 | 10.961 | 17.360 | 90.00 | 90.00 | 90.00 | -122860.080 kJ/mol | 0.82% | Download CIF |
| UMA Best | P212121 (19) | 8.154 | 11.277 | 17.460 | 90.00 | 90.00 | 90.00 | -1108.957 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.030 | 11.487 | 17.016 | 90.00 | 90.00 | 90.00 | -1113.434 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.035 | 11.071 | 17.202 | 90.00 | 90.00 | 90.00 | -122859.992 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.187 | 11.330 | 17.230 | 90.00 | 90.00 | 90.00 | -1108.858 eV | 0.37% | 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.