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) | 9.376 | 12.051 | 14.783 | 70.87 | 74.94 | 78.88 | - | - | Download CIF |
| MACE | P-1 (2) | 9.306 | 11.932 | 14.918 | 70.89 | 74.82 | 78.41 | -1034.010 eV | 0.50% | Download CIF |
| MACE-OFF | P-1 (2) | 9.321 | 11.927 | 14.657 | 70.74 | 75.10 | 79.00 | -106227.219 kJ/mol | 0.45% | Download CIF |
| UMA Best | P-1 (2) | 9.382 | 12.072 | 14.815 | 71.02 | 75.12 | 78.83 | -1031.910 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.287 | 11.932 | 14.900 | 71.09 | 75.22 | 78.76 | -1034.002 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.162 | 11.901 | 14.502 | 72.46 | 76.11 | 80.41 | -106227.292 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.334 | 12.099 | 14.756 | 72.01 | 76.33 | 80.46 | -1031.816 eV | 0.55% | 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.