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) | 9.204 | 16.193 | 34.344 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.185 | 15.977 | 34.234 | 90.00 | 90.00 | 90.00 | -3461.447 eV | 0.31% | Download CIF |
| MACE-OFF | Pbca (61) | 9.140 | 15.986 | 34.172 | 90.00 | 90.00 | 90.00 | -365935.223 kJ/mol | 0.41% | Download CIF |
| UMA Best | Pbca (61) | 9.206 | 16.194 | 34.347 | 90.00 | 90.00 | 90.00 | -3446.036 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.104 | 15.915 | 34.633 | 90.00 | 90.00 | 90.00 | -3461.461 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.973 | 16.025 | 34.042 | 90.00 | 90.00 | 90.00 | -365935.433 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.100 | 16.062 | 34.684 | 90.00 | 90.00 | 90.00 | -3445.843 eV | 0.49% | 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.