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) | 7.235 | 8.075 | 15.275 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.150 | 8.081 | 15.204 | 90.00 | 90.00 | 90.00 | -589.149 eV | 0.28% | Download CIF |
| MACE-OFF | P212121 (19) | 7.189 | 8.017 | 15.197 | 90.00 | 90.00 | 90.00 | -94667.531 kJ/mol | 0.31% | Download CIF |
| UMA | P212121 (19) | 7.308 | 8.178 | 15.362 | 90.00 | 90.00 | 90.00 | -587.088 eV | 0.48% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.067 | 8.162 | 15.171 | 90.00 | 90.00 | 90.00 | -589.136 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 7.156 | 8.060 | 15.224 | 90.00 | 90.00 | 90.00 | -94667.516 kJ/mol | 0.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.299 | 8.253 | 15.281 | 90.00 | 90.00 | 90.00 | -587.017 eV | 0.52% | 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.