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) | 19.330 | 6.501 | 5.082 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.696 | 6.225 | 5.056 | 90.00 | 90.00 | 90.00 | -422.809 eV | 1.11% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.292 | 6.509 | 4.893 | 90.00 | 90.00 | 90.00 | -53604.888 kJ/mol | 1.54% | Download CIF |
| UMA Best | Pca21 (29) | 19.346 | 6.497 | 5.081 | 90.00 | 90.00 | 90.00 | -419.848 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.714 | 6.691 | 4.329 | 90.00 | 90.00 | 90.00 | -422.824 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.808 | 7.093 | 4.143 | 90.00 | 90.00 | 90.00 | -53604.891 kJ/mol | 5.01% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.666 | 7.228 | 4.065 | 90.00 | 90.00 | 90.00 | -419.736 eV | 6.35% | 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.