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) | 13.317 | 9.211 | 28.513 | 90.00 | 96.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.187 | 9.249 | 29.176 | 90.00 | 96.30 | 90.00 | -2291.045 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 13.475 | 9.038 | 27.751 | 90.00 | 96.25 | 90.00 | -268469.738 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 13.322 | 9.213 | 28.518 | 90.00 | 96.06 | 90.00 | -2289.028 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.217 | 9.042 | 30.418 | 90.00 | 95.88 | 90.00 | -2290.057 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.406 | 8.904 | 28.524 | 90.00 | 96.33 | 90.00 | -268469.379 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.545 | 9.039 | 29.066 | 90.00 | 97.66 | 90.00 | -2287.572 eV | 1.07% | 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.