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) | 10.085 | 10.865 | 16.682 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.834 | 10.408 | 16.268 | 90.00 | 90.00 | 90.00 | -1180.003 eV | 1.53% | Download CIF |
| MACE-OFF | P212121 (19) | 9.941 | 10.518 | 16.406 | 90.00 | 90.00 | 90.00 | -128869.095 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 10.081 | 10.835 | 16.656 | 90.00 | 90.00 | 90.00 | -1173.950 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.734 | 10.356 | 16.341 | 90.00 | 90.00 | 90.00 | -1179.991 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.807 | 10.531 | 16.553 | 90.00 | 90.00 | 90.00 | -128869.064 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.864 | 10.668 | 16.723 | 90.00 | 90.00 | 90.00 | -1173.799 eV | 0.71% | 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.