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) | 18.067 | 7.799 | 9.285 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.312 | 7.211 | 8.525 | 90.00 | 90.00 | 90.00 | -906.179 eV | 3.77% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.767 | 7.750 | 9.093 | 90.00 | 90.00 | 90.00 | -93908.731 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pca21 (29) | 17.859 | 7.713 | 9.173 | 90.00 | 90.00 | 90.00 | -898.706 eV | 0.57% | Download CIF |
| GAFF+MACE | Pca21 (29) | 19.337 | 7.216 | 8.509 | 90.00 | 90.00 | 90.00 | -906.181 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 17.732 | 7.709 | 8.838 | 90.00 | 90.00 | 90.00 | -93908.768 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.172 | 7.747 | 8.952 | 90.00 | 90.00 | 90.00 | -898.646 eV | 0.80% | 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.