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) | 6.829 | 13.864 | 14.628 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.841 | 13.900 | 14.622 | 90.00 | 90.00 | 90.00 | -1019.061 eV | 0.08% | Download CIF |
| MACE-OFF | Pbca (61) | 6.819 | 13.705 | 14.390 | 90.00 | 90.00 | 90.00 | -175405.344 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pbca (61) | 6.829 | 13.864 | 14.628 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.028 | 15.979 | 13.586 | 90.00 | 90.00 | 90.00 | -1020.093 eV | 5.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.115 | 16.157 | 13.569 | 90.00 | 90.00 | 90.00 | -175404.878 kJ/mol | 5.71% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.738 | 15.677 | 13.718 | 90.00 | 90.00 | 90.00 | -1013.733 eV | 3.44% | 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.