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) | 8.005 | 11.777 | 12.237 | 87.04 | 84.04 | 86.67 | - | - | Download CIF |
| MACE | P-1 (2) | 8.046 | 11.628 | 12.129 | 87.01 | 83.15 | 85.85 | -793.537 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.894 | 11.447 | 11.930 | 85.49 | 83.34 | 85.56 | -79380.423 kJ/mol | 1.43% | Download CIF |
| UMA Best | P-1 (2) | 8.009 | 11.781 | 12.242 | 87.02 | 84.03 | 86.65 | -790.819 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.239 | 11.435 | 11.914 | 86.89 | 83.15 | 85.54 | -793.573 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.919 | 11.583 | 11.860 | 85.02 | 82.62 | 85.13 | -79380.362 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.006 | 11.823 | 12.192 | 85.92 | 83.72 | 85.77 | -790.783 eV | 0.34% | 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.