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) | 11.413 | 11.413 | 16.417 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 11.413 | 11.413 | 16.417 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 11.303 | 11.308 | 16.339 | 90.00 | 90.00 | 90.00 | -253825.497 kJ/mol | 0.39% | Download CIF |
| UMA | P212121 (19) | 11.492 | 11.512 | 16.762 | 90.00 | 90.00 | 90.00 | -1352.350 eV | 0.61% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.894 | 11.311 | 15.984 | 90.00 | 90.00 | 90.00 | -1355.789 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 10.947 | 11.504 | 8.319 | 90.00 | 90.00 | 90.00 | -126912.787 kJ/mol | 9.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.380 | 11.887 | 16.345 | 90.00 | 90.00 | 90.00 | -1352.307 eV | 0.81% | 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.