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 | P212121 (19) | 9.681 | 12.864 | 14.899 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.358 | 12.777 | 14.798 | 90.00 | 90.00 | 90.00 | -1273.133 eV | 0.78% | Download CIF |
| MACE-OFF | P212121 (19) | 9.490 | 12.664 | 14.821 | 90.00 | 90.00 | 90.00 | -127117.129 kJ/mol | 0.67% | Download CIF |
| UMA Best | P212121 (19) | 9.684 | 12.866 | 14.902 | 90.00 | 90.00 | 90.00 | -1268.244 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.160 | 13.068 | 14.790 | 90.00 | 90.00 | 90.00 | -1273.190 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.288 | 13.019 | 14.910 | 90.00 | 90.00 | 90.00 | -127117.132 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.486 | 13.079 | 15.117 | 90.00 | 90.00 | 90.00 | -1268.053 eV | 0.86% | 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.