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) | 7.345 | 13.425 | 16.956 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.184 | 12.961 | 16.973 | 90.00 | 90.00 | 90.00 | -1089.259 eV | 0.96% | Download CIF |
| MACE-OFF | P212121 (19) | 7.161 | 13.343 | 16.885 | 90.00 | 90.00 | 90.00 | -140868.432 kJ/mol | 0.59% | Download CIF |
| UMA | P212121 (19) | 7.151 | 13.234 | 17.060 | 90.00 | 90.00 | 90.00 | -1084.480 eV | 0.78% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.201 | 12.932 | 16.750 | 90.00 | 90.00 | 90.00 | -1089.263 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.159 | 13.077 | 16.753 | 90.00 | 90.00 | 90.00 | -140868.586 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.300 | 13.117 | 16.932 | 90.00 | 90.00 | 90.00 | -1084.216 eV | 0.51% | 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.