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) | 7.385 | 26.060 | 13.560 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.364 | 25.334 | 13.642 | 90.00 | 90.00 | 90.00 | -1726.838 eV | 0.61% | Download CIF |
| MACE-OFF | Pbca (61) | 7.137 | 26.409 | 13.402 | 90.00 | 90.00 | 90.00 | -218125.874 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pbca (61) | 7.387 | 26.068 | 13.565 | 90.00 | 90.00 | 90.00 | -1727.939 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.423 | 24.858 | 13.532 | 90.00 | 90.00 | 90.00 | -1726.965 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.341 | 26.626 | 13.350 | 90.00 | 90.00 | 90.00 | -218125.587 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.487 | 25.866 | 13.630 | 90.00 | 90.00 | 90.00 | -1727.090 eV | 0.44% | 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.