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) | 6.901 | 19.801 | 13.976 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.838 | 19.343 | 13.636 | 90.00 | 90.00 | 90.00 | -1243.437 eV | 0.94% | Download CIF |
| MACE-OFF | Pbca (61) | 6.680 | 19.448 | 13.733 | 90.00 | 90.00 | 90.00 | -169739.502 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 6.902 | 19.811 | 13.981 | 90.00 | 90.00 | 90.00 | -1239.359 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.840 | 19.268 | 13.680 | 90.00 | 90.00 | 90.00 | -1243.256 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.695 | 19.343 | 13.725 | 90.00 | 90.00 | 90.00 | -169739.521 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.795 | 19.547 | 13.908 | 90.00 | 90.00 | 90.00 | -1239.396 eV | 0.55% | 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.