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) | 14.991 | 6.077 | 20.017 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.684 | 6.537 | 18.421 | 90.00 | 90.00 | 90.00 | -1125.443 eV | 2.93% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.018 | 6.005 | 19.169 | 90.00 | 90.00 | 90.00 | -192807.531 kJ/mol | 0.93% | Download CIF |
| UMA | Pca21 (29) | 15.030 | 6.082 | 20.039 | 90.00 | 90.00 | 90.00 | -1118.178 eV | 0.07% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.686 | 6.534 | 18.426 | 90.00 | 90.00 | 90.00 | -1125.442 eV | 2.92% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.908 | 6.009 | 19.339 | 90.00 | 90.00 | 90.00 | -192807.444 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA Best | Pca21 (29) | 14.992 | 6.085 | 20.060 | 90.00 | 90.00 | 90.00 | -1118.087 eV | 0.06% | 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.