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) | 13.913 | 13.475 | 8.404 | 90.00 | 94.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.660 | 13.217 | 8.282 | 90.00 | 94.38 | 90.00 | -1067.156 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 13.812 | 13.410 | 8.211 | 90.00 | 93.41 | 90.00 | -147086.355 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 13.917 | 13.482 | 8.405 | 90.00 | 94.24 | 90.00 | -1062.508 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.850 | 13.220 | 8.124 | 90.00 | 93.52 | 90.00 | -1067.104 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.032 | 13.286 | 8.128 | 90.00 | 93.52 | 90.00 | -147086.267 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.165 | 13.388 | 8.310 | 90.00 | 94.74 | 90.00 | -1062.314 eV | 0.64% | 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.