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 | P-1 (2) | 7.782 | 10.899 | 15.241 | 72.78 | 83.02 | 85.09 | - | - | Download CIF |
| MACE | P-1 (2) | 8.053 | 10.909 | 15.466 | 72.54 | 82.81 | 83.63 | -853.901 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 7.659 | 10.674 | 15.102 | 72.69 | 83.94 | 85.45 | -90353.701 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 7.805 | 10.932 | 15.245 | 72.67 | 83.00 | 85.18 | -854.536 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.011 | 10.835 | 15.454 | 73.21 | 85.02 | 84.79 | -853.848 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.695 | 10.766 | 14.969 | 72.32 | 85.55 | 86.17 | -90353.647 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.844 | 10.953 | 15.152 | 71.91 | 84.58 | 85.86 | -854.492 eV | 0.61% | 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.