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) | 7.582 | 12.213 | 29.827 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.544 | 11.529 | 29.276 | 90.00 | 90.00 | 90.00 | -1876.085 eV | 1.32% | Download CIF |
| MACE-OFF | Pbca (61) | 7.372 | 11.678 | 29.361 | 90.00 | 90.00 | 90.00 | -212249.019 kJ/mol | 1.45% | Download CIF |
| UMA Best | Pbca (61) | 7.583 | 12.216 | 29.837 | 90.00 | 90.00 | 90.00 | -1867.385 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.577 | 11.547 | 29.083 | 90.00 | 90.00 | 90.00 | -1876.126 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.487 | 11.558 | 29.105 | 90.00 | 90.00 | 90.00 | -212249.071 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.669 | 11.930 | 29.556 | 90.00 | 90.00 | 90.00 | -1867.237 eV | 0.73% | 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.