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 | I-43d (220) | 13.616 | 13.616 | 13.616 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I-43d (220) | 13.296 | 13.296 | 13.296 | 90.00 | 90.00 | 90.00 | -1394.341 eV | 1.17% | Download CIF |
| MACE-OFF Best | I-43d (220) | 13.534 | 13.534 | 13.534 | 90.00 | 90.00 | 90.00 | -302061.630 kJ/mol | 0.30% | Download CIF |
| UMA | I-43d (220) | 13.790 | 13.790 | 13.790 | 90.00 | 90.00 | 90.00 | -1384.265 eV | 0.64% | Download CIF |
| GAFF+MACE | I-43d (220) | 13.513 | 13.513 | 13.513 | 90.00 | 90.00 | 90.00 | -1393.317 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | I-43d (220) | 13.517 | 13.517 | 13.517 | 90.00 | 90.00 | 90.00 | -302061.629 kJ/mol | 0.36% | Download CIF |
| GAFF+UMA | I-43d (220) | 13.864 | 13.864 | 13.864 | 90.00 | 90.00 | 90.00 | -1384.055 eV | 0.91% | 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.