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/m (11) | 7.825 | 11.280 | 9.374 | 90.00 | 107.15 | 90.00 | - | - | Download CIF |
| MACE Best | P21/m (11) | 7.825 | 11.280 | 9.374 | 90.00 | 107.15 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/m (11) | 7.591 | 10.949 | 9.255 | 90.00 | 106.62 | 90.00 | -96954.454 kJ/mol | 1.25% | Download CIF |
| UMA | P21/m (11) | 7.913 | 11.388 | 9.504 | 90.00 | 107.18 | 90.00 | -441.099 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/m (11) | 7.825 | 11.280 | 9.374 | 90.00 | 107.15 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.631 | 10.888 | 9.283 | 90.00 | 104.53 | 90.00 | -96954.443 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21 (4) | 7.985 | 11.363 | 9.506 | 90.00 | 105.35 | 90.00 | -441.091 eV | 0.87% | 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.