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) | 12.323 | 8.744 | 6.343 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.546 | 8.619 | 5.951 | 90.00 | 90.00 | 90.00 | -441.594 eV | 1.57% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.454 | 8.508 | 5.961 | 90.00 | 90.00 | 90.00 | -61790.694 kJ/mol | 1.63% | Download CIF |
| UMA Best | Pca21 (29) | 12.429 | 8.795 | 6.335 | 90.00 | 90.00 | 90.00 | -440.372 eV | 0.26% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.532 | 8.632 | 5.951 | 90.00 | 90.00 | 90.00 | -441.582 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.452 | 8.520 | 5.998 | 90.00 | 90.00 | 90.00 | -61790.668 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.422 | 8.841 | 6.374 | 90.00 | 90.00 | 90.00 | -440.345 eV | 0.40% | 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.