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) | 11.610 | 12.726 | 7.488 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.554 | 12.776 | 7.449 | 90.00 | 90.00 | 90.00 | -743.519 eV | 0.23% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.387 | 12.586 | 7.010 | 90.00 | 90.00 | 90.00 | -74866.831 kJ/mol | 1.57% | Download CIF |
| UMA Best | Pca21 (29) | 11.612 | 12.743 | 7.488 | 90.00 | 90.00 | 90.00 | -740.519 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.504 | 12.675 | 7.441 | 90.00 | 90.00 | 90.00 | -743.395 eV | 0.32% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.498 | 12.424 | 7.041 | 90.00 | 90.00 | 90.00 | -74866.802 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.570 | 12.548 | 7.322 | 90.00 | 90.00 | 90.00 | -740.501 eV | 0.66% | 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.