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) | 8.713 | 10.079 | 31.114 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 8.701 | 10.064 | 31.120 | 90.00 | 90.00 | 90.00 | -1780.797 eV | 0.05% | Download CIF |
| MACE-OFF | P212121 (19) | 8.519 | 9.969 | 30.919 | 90.00 | 90.00 | 90.00 | -207175.600 kJ/mol | 0.66% | Download CIF |
| UMA | P212121 (19) | 8.675 | 10.073 | 31.163 | 90.00 | 90.00 | 90.00 | -1773.646 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.211 | 10.254 | 30.634 | 90.00 | 90.00 | 90.00 | -1780.398 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.204 | 10.303 | 30.158 | 90.00 | 90.00 | 90.00 | -207175.514 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.344 | 10.360 | 30.457 | 90.00 | 90.00 | 90.00 | -1773.417 eV | 1.52% | 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.