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 | Pbca (61) | 8.561 | 18.682 | 9.593 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.258 | 19.428 | 11.800 | 90.00 | 90.00 | 90.00 | -1051.760 eV | 7.04% | Download CIF |
| MACE-OFF | Pbca (61) | 8.483 | 18.443 | 9.363 | 90.00 | 90.00 | 90.00 | -147398.726 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pbca (61) | 8.658 | 18.751 | 9.669 | 90.00 | 90.00 | 90.00 | -1046.594 eV | 0.38% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.014 | 13.015 | 18.122 | 90.00 | 90.00 | 90.00 | -1050.428 eV | 22.89% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.871 | 13.840 | 16.440 | 90.00 | 90.00 | 90.00 | -147394.198 kJ/mol | 19.51% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.822 | 12.516 | 18.186 | 90.00 | 90.00 | 90.00 | -1046.151 eV | 23.82% | 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.