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) | 10.605 | 10.371 | 10.493 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.543 | 10.584 | 10.544 | 90.00 | 90.00 | 90.00 | -716.153 eV | 0.52% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 10.561 | 10.366 | 10.347 | 90.00 | 90.00 | 90.00 | -138377.489 kJ/mol | 0.31% | Download CIF |
| UMA | Pca21 (29) | 10.774 | 10.487 | 10.577 | 90.00 | 90.00 | 90.00 | -712.981 eV | 0.58% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.297 | 10.549 | 10.791 | 90.00 | 90.00 | 90.00 | -715.904 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.354 | 10.361 | 10.570 | 90.00 | 90.00 | 90.00 | -138377.311 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.829 | 10.505 | 10.518 | 90.00 | 90.00 | 90.00 | -712.961 eV | 0.61% | 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.