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 | P-1 (2) | 8.351 | 9.132 | 12.557 | 76.49 | 74.37 | 71.71 | - | - | Download CIF |
| MACE | P-1 (2) | 8.091 | 8.770 | 12.537 | 77.66 | 73.60 | 73.11 | -602.481 eV | 1.52% | Download CIF |
| MACE-OFF | P-1 (2) | 8.240 | 8.894 | 12.306 | 77.34 | 74.31 | 72.01 | -48384.310 kJ/mol | 1.10% | Download CIF |
| UMA | P-1 (2) | 8.354 | 9.135 | 12.564 | 76.49 | 74.36 | 71.72 | -599.313 eV | 0.02% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 8.351 | 9.132 | 12.557 | 76.49 | 74.37 | 71.71 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.553 | 8.908 | 12.109 | 79.03 | 75.78 | 69.41 | -48384.188 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.662 | 9.125 | 12.340 | 78.02 | 75.14 | 69.08 | -599.094 eV | 1.38% | 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.