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) | 7.194 | 15.697 | 13.911 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.194 | 15.697 | 13.911 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 7.166 | 15.664 | 13.405 | 90.00 | 90.00 | 90.00 | -128671.283 kJ/mol | 0.71% | Download CIF |
| UMA | Pbca (61) | 7.224 | 15.713 | 13.965 | 90.00 | 90.00 | 90.00 | -1066.104 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.230 | 15.481 | 13.823 | 90.00 | 90.00 | 90.00 | -1065.952 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.364 | 15.709 | 13.046 | 90.00 | 90.00 | 90.00 | -128671.254 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.385 | 15.939 | 13.880 | 90.00 | 90.00 | 90.00 | -1066.032 eV | 0.74% | 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.