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) | 12.160 | 8.519 | 27.780 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 12.160 | 8.519 | 27.780 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.146 | 8.437 | 27.103 | 90.00 | 90.00 | 90.00 | -304065.471 kJ/mol | 0.59% | Download CIF |
| UMA | Pca21 (29) | 12.301 | 8.603 | 27.935 | 90.00 | 90.00 | 90.00 | -1835.908 eV | 0.45% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.160 | 8.519 | 27.780 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.930 | 8.066 | 28.889 | 90.00 | 90.00 | 90.00 | -304065.135 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.225 | 8.223 | 29.320 | 90.00 | 90.00 | 90.00 | -1835.668 eV | 1.59% | 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.