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 (4) | 10.015 | 9.669 | 11.701 | 90.00 | 108.04 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.910 | 9.495 | 11.548 | 90.00 | 108.55 | 90.00 | -715.833 eV | 0.74% | Download CIF |
| MACE-OFF | P21 (4) | 9.844 | 9.393 | 11.558 | 90.00 | 108.81 | 90.00 | -77110.150 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 10.019 | 9.671 | 11.705 | 90.00 | 108.05 | 90.00 | -710.878 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 9.930 | 9.370 | 11.508 | 90.00 | 108.38 | 90.00 | -715.822 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.901 | 9.299 | 11.589 | 90.00 | 108.33 | 90.00 | -77110.145 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21 (4) | 10.084 | 9.507 | 11.753 | 90.00 | 107.91 | 90.00 | -710.875 eV | 0.48% | 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.