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) | 6.863 | 11.587 | 12.653 | 75.45 | 80.46 | 77.80 | - | - | Download CIF |
| MACE | P-1 (2) | 7.806 | 10.727 | 11.438 | 84.40 | 87.49 | 81.42 | -652.688 eV | 6.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.751 | 11.482 | 12.513 | 76.54 | 80.31 | 77.76 | -76867.795 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 6.904 | 11.623 | 12.684 | 75.47 | 80.38 | 77.67 | -651.144 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.586 | 10.845 | 12.895 | 72.52 | 74.21 | 80.46 | -652.136 eV | 4.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.824 | 11.119 | 12.837 | 75.90 | 76.89 | 80.74 | -76867.680 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.290 | 10.991 | 13.080 | 73.45 | 76.34 | 79.85 | -650.978 eV | 3.21% | 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.