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) | 9.271 | 11.418 | 11.887 | 68.71 | 73.62 | 84.84 | - | - | Download CIF |
| MACE | P-1 (2) | 9.378 | 11.448 | 11.674 | 67.59 | 75.39 | 87.20 | -765.634 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 9.164 | 11.215 | 11.782 | 69.06 | 73.71 | 85.08 | -80961.035 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 9.278 | 11.425 | 11.896 | 68.71 | 73.64 | 84.86 | -763.085 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.249 | 11.561 | 11.654 | 67.85 | 75.81 | 86.46 | -765.589 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.150 | 11.202 | 11.692 | 69.75 | 73.74 | 84.70 | -80961.012 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.409 | 11.452 | 11.718 | 69.14 | 74.09 | 83.47 | -763.067 eV | 0.74% | 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.