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) | 14.708 | 10.160 | 6.788 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 14.685 | 10.159 | 6.800 | 90.00 | 90.00 | 90.00 | -698.505 eV | 0.06% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.532 | 10.065 | 6.698 | 90.00 | 90.00 | 90.00 | -78771.505 kJ/mol | 0.58% | Download CIF |
| UMA | Pca21 (29) | 14.739 | 10.187 | 6.808 | 90.00 | 90.00 | 90.00 | -695.643 eV | 0.13% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.458 | 10.181 | 6.889 | 90.00 | 90.00 | 90.00 | -698.524 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.364 | 10.242 | 6.673 | 90.00 | 90.00 | 90.00 | -78771.441 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.545 | 10.379 | 6.788 | 90.00 | 90.00 | 90.00 | -695.572 eV | 0.54% | 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.