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) | 20.099 | 4.264 | 28.669 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.392 | 4.274 | 28.947 | 90.00 | 90.00 | 90.00 | -1530.238 eV | 0.44% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 20.090 | 4.202 | 28.702 | 90.00 | 90.00 | 90.00 | -194005.398 kJ/mol | 0.27% | Download CIF |
| UMA | Pca21 (29) | 20.159 | 4.330 | 28.756 | 90.00 | 90.00 | 90.00 | -1526.321 eV | 0.36% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.555 | 4.214 | 29.168 | 90.00 | 90.00 | 90.00 | -1530.190 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.874 | 4.112 | 28.944 | 90.00 | 90.00 | 90.00 | -194005.546 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pca21 (29) | 19.839 | 4.274 | 29.281 | 90.00 | 90.00 | 90.00 | -1526.025 eV | 0.61% | 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.