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) | 21.126 | 6.167 | 8.507 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 21.125 | 5.937 | 8.200 | 90.00 | 90.00 | 90.00 | -718.534 eV | 1.22% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.002 | 6.099 | 8.394 | 90.00 | 90.00 | 90.00 | -91011.141 kJ/mol | 0.50% | Download CIF |
| UMA Best | Pca21 (29) | 21.142 | 6.170 | 8.510 | 90.00 | 90.00 | 90.00 | -716.381 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.095 | 5.950 | 8.164 | 90.00 | 90.00 | 90.00 | -718.475 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.036 | 5.992 | 8.409 | 90.00 | 90.00 | 90.00 | -91011.113 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.242 | 6.088 | 8.545 | 90.00 | 90.00 | 90.00 | -716.336 eV | 0.38% | 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.