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) | 10.156 | 11.031 | 20.779 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.291 | 10.739 | 19.756 | 90.00 | 90.00 | 90.00 | -1610.813 eV | 1.48% | Download CIF |
| MACE-OFF | Pbca (61) | 10.056 | 10.718 | 20.328 | 90.00 | 90.00 | 90.00 | -170961.911 kJ/mol | 1.00% | Download CIF |
| UMA | Pbca (61) | 10.146 | 11.012 | 20.656 | 90.00 | 90.00 | 90.00 | -1603.173 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.255 | 10.734 | 19.922 | 90.00 | 90.00 | 90.00 | -1610.764 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.997 | 10.712 | 20.483 | 90.00 | 90.00 | 90.00 | -170961.906 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 10.153 | 11.028 | 20.770 | 90.00 | 90.00 | 90.00 | -1603.117 eV | 0.02% | 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.