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) | 8.158 | 20.482 | 17.353 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.037 | 19.984 | 17.005 | 90.00 | 90.00 | 90.00 | -1846.826 eV | 0.99% | Download CIF |
| MACE-OFF | Pbca (61) | 7.716 | 19.774 | 17.258 | 90.00 | 90.00 | 90.00 | -199620.688 kJ/mol | 1.57% | Download CIF |
| UMA Best | Pbca (61) | 8.157 | 20.254 | 17.352 | 90.00 | 90.00 | 90.00 | -1841.251 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.012 | 18.866 | 17.582 | 90.00 | 90.00 | 90.00 | -1846.496 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.715 | 19.288 | 17.465 | 90.00 | 90.00 | 90.00 | -199620.688 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.909 | 19.373 | 17.751 | 90.00 | 90.00 | 90.00 | -1841.056 eV | 1.79% | 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.