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) | 11.359 | 12.784 | 14.803 | 74.21 | 72.91 | 76.77 | - | - | Download CIF |
| MACE | P-1 (2) | 11.177 | 12.716 | 14.694 | 74.73 | 73.49 | 76.98 | -1306.609 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 11.040 | 12.605 | 14.529 | 74.28 | 73.83 | 77.65 | -119427.889 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 11.360 | 12.788 | 14.804 | 74.23 | 72.92 | 76.77 | -1301.278 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.100 | 12.557 | 14.564 | 75.43 | 76.26 | 75.98 | -1306.625 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.054 | 12.443 | 14.435 | 74.97 | 75.85 | 77.81 | -119427.894 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.346 | 12.604 | 14.696 | 74.82 | 75.86 | 76.70 | -1301.220 eV | 0.71% | 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.