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 | P-1 (2) | 8.415 | 10.916 | 12.774 | 72.30 | 83.98 | 83.60 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.415 | 10.916 | 12.774 | 72.30 | 83.98 | 83.60 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.533 | 10.267 | 12.354 | 73.81 | 83.16 | 83.30 | -122426.685 kJ/mol | 2.02% | Download CIF |
| UMA | P-1 (2) | 8.424 | 10.916 | 12.786 | 72.32 | 83.96 | 83.59 | -636.782 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.415 | 10.916 | 12.774 | 72.30 | 83.98 | 83.60 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.408 | 10.316 | 12.316 | 72.98 | 84.06 | 85.02 | -122426.588 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.400 | 10.815 | 12.882 | 72.68 | 84.92 | 84.47 | -636.725 eV | 0.53% | 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.