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) | 5.644 | 8.477 | 25.121 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.368 | 8.382 | 24.662 | 90.00 | 90.00 | 90.00 | -768.866 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 5.501 | 8.367 | 24.576 | 90.00 | 90.00 | 90.00 | -81329.174 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 5.646 | 8.480 | 25.133 | 90.00 | 90.00 | 90.00 | -765.341 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.373 | 8.366 | 24.928 | 90.00 | 90.00 | 90.00 | -768.779 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.513 | 8.283 | 24.642 | 90.00 | 90.00 | 90.00 | -81329.166 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.665 | 8.140 | 25.475 | 90.00 | 90.00 | 90.00 | -765.227 eV | 0.96% | 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.