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) | 9.297 | 17.248 | 13.822 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.280 | 17.191 | 13.164 | 90.00 | 90.00 | 90.00 | -1540.827 eV | 0.88% | Download CIF |
| MACE-OFF | Pbca (61) | 9.067 | 17.294 | 13.694 | 90.00 | 90.00 | 90.00 | -174145.580 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pbca (61) | 9.339 | 17.150 | 13.768 | 90.00 | 90.00 | 90.00 | -1534.082 eV | 0.24% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.262 | 17.355 | 13.084 | 90.00 | 90.00 | 90.00 | -1540.833 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.679 | 18.256 | 13.555 | 90.00 | 90.00 | 90.00 | -174145.682 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.014 | 17.860 | 13.689 | 90.00 | 90.00 | 90.00 | -1533.969 eV | 1.26% | 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.