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) | 8.402 | 32.666 | 10.507 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 8.283 | 32.645 | 10.375 | 90.00 | 90.00 | 90.00 | -1954.805 eV | 0.46% | Download CIF |
| MACE-OFF | Pbca (61) | 8.210 | 32.205 | 9.977 | 90.00 | 90.00 | 90.00 | -204433.495 kJ/mol | 1.46% | Download CIF |
| UMA | Pbca (61) | 8.311 | 32.733 | 10.335 | 90.00 | 90.00 | 90.00 | -1952.600 eV | 0.49% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.258 | 31.922 | 10.524 | 90.00 | 90.00 | 90.00 | -1954.061 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.194 | 31.606 | 10.185 | 90.00 | 90.00 | 90.00 | -204433.228 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.429 | 31.684 | 10.442 | 90.00 | 90.00 | 90.00 | -1952.385 eV | 0.66% | 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.