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) | 22.888 | 9.403 | 8.969 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 22.568 | 8.787 | 9.189 | 90.00 | 90.00 | 90.00 | -1365.346 eV | 1.73% | Download CIF |
| MACE-OFF | Pca21 (29) | 22.482 | 9.226 | 8.753 | 90.00 | 90.00 | 90.00 | -147481.371 kJ/mol | 1.01% | Download CIF |
| UMA Best | Pca21 (29) | 22.891 | 9.402 | 8.969 | 90.00 | 90.00 | 90.00 | -1359.915 eV | 0.00% | Download CIF |
| GAFF+MACE | Pca21 (29) | 22.493 | 8.727 | 9.304 | 90.00 | 90.00 | 90.00 | -1365.320 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 22.454 | 9.009 | 8.927 | 90.00 | 90.00 | 90.00 | -147481.363 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pca21 (29) | 22.808 | 8.974 | 9.351 | 90.00 | 90.00 | 90.00 | -1359.826 eV | 1.53% | 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.