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) | 5.854 | 8.402 | 27.739 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.749 | 8.315 | 27.547 | 90.00 | 90.00 | 90.00 | -916.159 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 5.773 | 8.205 | 26.876 | 90.00 | 90.00 | 90.00 | -109595.282 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 5.857 | 8.404 | 27.756 | 90.00 | 90.00 | 90.00 | -912.633 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.778 | 8.167 | 27.602 | 90.00 | 90.00 | 90.00 | -916.161 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.845 | 8.055 | 26.765 | 90.00 | 90.00 | 90.00 | -109595.289 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.059 | 8.018 | 27.608 | 90.00 | 90.00 | 90.00 | -912.569 eV | 1.42% | 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.