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/c (14) | 10.825 | 12.149 | 14.009 | 90.00 | 96.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.263 | 12.158 | 13.289 | 90.00 | 95.68 | 90.00 | -1268.295 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 10.318 | 12.082 | 13.830 | 90.00 | 94.65 | 90.00 | -141343.318 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 10.827 | 12.154 | 14.016 | 90.00 | 96.35 | 90.00 | -1265.456 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.243 | 12.152 | 13.303 | 90.00 | 95.13 | 90.00 | -1268.295 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.292 | 12.137 | 13.777 | 90.00 | 93.64 | 90.00 | -141343.316 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.736 | 12.406 | 13.806 | 90.00 | 92.95 | 90.00 | -1265.402 eV | 1.05% | 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.