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 | P21 (4) | 12.013 | 9.874 | 12.381 | 90.00 | 114.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.894 | 9.827 | 11.940 | 90.00 | 113.69 | 90.00 | -872.720 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 11.965 | 9.824 | 12.237 | 90.00 | 113.86 | 90.00 | -95526.082 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21 (4) | 12.005 | 9.893 | 12.236 | 90.00 | 113.82 | 90.00 | -869.399 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 13.139 | 8.299 | 13.301 | 90.00 | 117.52 | 90.00 | -872.689 eV | 5.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.434 | 8.012 | 13.448 | 90.00 | 116.61 | 90.00 | -95526.224 kJ/mol | 6.75% | Download CIF |
| GAFF+UMA | P21 (4) | 13.406 | 8.229 | 13.496 | 90.00 | 116.73 | 90.00 | -869.266 eV | 6.42% | 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.