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) | 11.281 | 11.826 | 12.952 | 74.48 | 71.72 | 75.70 | - | - | Download CIF |
| MACE | P-1 (2) | 11.344 | 11.916 | 13.157 | 74.05 | 70.88 | 75.45 | -1077.263 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 11.037 | 11.620 | 12.532 | 74.85 | 72.86 | 75.23 | -112372.793 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 11.296 | 11.846 | 12.968 | 74.47 | 71.70 | 75.69 | -1072.420 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.165 | 11.977 | 12.420 | 81.30 | 73.79 | 79.24 | -1076.839 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.020 | 11.674 | 12.218 | 81.09 | 73.75 | 79.41 | -112372.630 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.341 | 11.835 | 12.459 | 81.28 | 73.67 | 79.64 | -1072.269 eV | 1.91% | 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.