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 | Pbca (61) | 9.925 | 12.495 | 13.006 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.948 | 14.602 | 11.501 | 90.00 | 90.00 | 90.00 | -980.524 eV | 4.78% | Download CIF |
| MACE-OFF Best | Pbca (61) | 9.698 | 12.527 | 12.758 | 90.00 | 90.00 | 90.00 | -198696.864 kJ/mol | 0.74% | Download CIF |
| UMA | Pbca (61) | 10.046 | 12.786 | 13.257 | 90.00 | 90.00 | 90.00 | -985.022 eV | 0.91% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.703 | 13.724 | 12.582 | 90.00 | 90.00 | 90.00 | -980.054 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.153 | 13.665 | 11.606 | 90.00 | 90.00 | 90.00 | -198695.959 kJ/mol | 3.74% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.209 | 13.829 | 12.258 | 90.00 | 90.00 | 90.00 | -983.637 eV | 3.22% | 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.