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) | 7.141 | 13.251 | 14.724 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.014 | 12.418 | 14.415 | 90.00 | 90.00 | 90.00 | -961.062 eV | 1.69% | Download CIF |
| MACE-OFF | Pbca (61) | 7.231 | 12.738 | 14.082 | 90.00 | 90.00 | 90.00 | -107734.364 kJ/mol | 1.58% | Download CIF |
| UMA Best | Pbca (61) | 7.131 | 13.070 | 14.520 | 90.00 | 90.00 | 90.00 | -959.661 eV | 0.48% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.197 | 12.118 | 14.515 | 90.00 | 90.00 | 90.00 | -960.946 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.523 | 12.071 | 14.625 | 90.00 | 90.00 | 90.00 | -107734.258 kJ/mol | 2.49% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.366 | 12.231 | 15.132 | 90.00 | 90.00 | 90.00 | -959.364 eV | 2.27% | 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.