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 | P-1 (2) | 7.760 | 10.110 | 10.250 | 82.44 | 68.56 | 85.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.663 | 10.029 | 10.095 | 82.83 | 68.75 | 86.54 | -525.442 eV | 0.77% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.766 | 10.098 | 10.243 | 82.48 | 68.56 | 85.23 | -60243.150 kJ/mol | 0.05% | Download CIF |
| UMA | P-1 (2) | 7.792 | 10.131 | 10.278 | 82.49 | 68.59 | 85.28 | -523.426 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.616 | 9.839 | 10.030 | 84.99 | 88.11 | 70.46 | -525.457 eV | 4.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.775 | 9.859 | 9.954 | 84.69 | 70.31 | 87.49 | -60243.178 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.873 | 9.992 | 10.091 | 84.41 | 69.98 | 87.44 | -523.382 eV | 1.22% | 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.