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 | Pca21 (29) | 11.598 | 14.740 | 7.783 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.511 | 14.213 | 7.695 | 90.00 | 90.00 | 90.00 | -868.654 eV | 0.91% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.547 | 14.608 | 7.584 | 90.00 | 90.00 | 90.00 | -122163.440 kJ/mol | 0.65% | Download CIF |
| UMA | Pca21 (29) | 11.631 | 14.621 | 7.736 | 90.00 | 90.00 | 90.00 | -866.930 eV | 0.28% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.520 | 14.236 | 7.756 | 90.00 | 90.00 | 90.00 | -868.733 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.422 | 14.481 | 7.658 | 90.00 | 90.00 | 90.00 | -122163.515 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA Best | Pca21 (29) | 11.575 | 14.785 | 7.738 | 90.00 | 90.00 | 90.00 | -866.831 eV | 0.18% | 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.