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) | 6.852 | 7.655 | 8.838 | 82.44 | 74.89 | 79.41 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.974 | 7.736 | 8.833 | 82.44 | 75.05 | 80.09 | -314.158 eV | 0.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.109 | 7.465 | 8.605 | 83.25 | 71.64 | 81.39 | -57336.550 kJ/mol | 2.04% | Download CIF |
| UMA | P-1 (2) | 6.945 | 7.737 | 8.962 | 82.34 | 74.82 | 79.18 | -313.241 eV | 0.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.963 | 7.839 | 8.851 | 82.48 | 73.96 | 80.36 | -314.137 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.803 | 7.651 | 8.699 | 83.31 | 73.82 | 80.03 | -57336.471 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.926 | 7.839 | 8.970 | 82.58 | 74.02 | 79.11 | -313.215 eV | 0.95% | 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.