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) | 6.486 | 14.870 | 16.367 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.205 | 14.581 | 15.920 | 90.00 | 90.00 | 90.00 | -1019.894 eV | 1.50% | Download CIF |
| MACE-OFF | P212121 (19) | 6.269 | 14.527 | 15.861 | 90.00 | 90.00 | 90.00 | -110560.992 kJ/mol | 1.46% | Download CIF |
| UMA Best | P212121 (19) | 6.414 | 14.821 | 16.200 | 90.00 | 90.00 | 90.00 | -1016.362 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.178 | 14.566 | 15.830 | 90.00 | 90.00 | 90.00 | -1020.096 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.189 | 14.476 | 15.839 | 90.00 | 90.00 | 90.00 | -110561.147 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.345 | 14.620 | 16.113 | 90.00 | 90.00 | 90.00 | -1016.316 eV | 0.90% | 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.