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) | 6.032 | 8.329 | 31.188 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.019 | 8.300 | 30.925 | 90.00 | 90.00 | 90.00 | -1077.716 eV | 0.24% | Download CIF |
| MACE-OFF | P212121 (19) | 5.939 | 8.250 | 30.596 | 90.00 | 90.00 | 90.00 | -118709.410 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 6.034 | 8.333 | 31.198 | 90.00 | 90.00 | 90.00 | -1072.437 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.012 | 8.295 | 30.784 | 90.00 | 90.00 | 90.00 | -1077.650 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.935 | 8.246 | 30.589 | 90.00 | 90.00 | 90.00 | -118709.410 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.038 | 8.324 | 31.238 | 90.00 | 90.00 | 90.00 | -1072.423 eV | 0.05% | 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.