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 | Pccn (56) | 9.092 | 11.804 | 12.752 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 9.013 | 11.846 | 12.375 | 90.00 | 90.00 | 90.00 | -907.358 eV | 0.70% | Download CIF |
| MACE-OFF Best | Pccn (56) | 9.095 | 11.788 | 12.707 | 90.00 | 90.00 | 90.00 | -143474.959 kJ/mol | 0.09% | Download CIF |
| UMA | Pccn (56) | 9.177 | 11.928 | 12.710 | 90.00 | 90.00 | 90.00 | -907.385 eV | 0.38% | Download CIF |
| GAFF+MACE | Pccn (56) | 7.538 | 13.860 | 12.270 | 90.00 | 90.00 | 90.00 | -906.138 eV | 6.38% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 9.099 | 11.771 | 12.724 | 90.00 | 90.00 | 90.00 | -143474.947 kJ/mol | 0.10% | Download CIF |
| GAFF+UMA | Pccn (56) | 9.557 | 12.028 | 13.087 | 90.00 | 90.00 | 90.00 | -906.426 eV | 1.61% | 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.