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) | 6.836 | 7.640 | 8.777 | 82.37 | 75.05 | 79.46 | - | - | Download CIF |
| MACE | P-1 (2) | 6.976 | 7.741 | 8.801 | 82.31 | 75.12 | 80.16 | -314.158 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.109 | 7.464 | 8.600 | 83.32 | 71.78 | 81.33 | -57336.551 kJ/mol | 1.95% | Download CIF |
| UMA | P-1 (2) | 6.954 | 7.742 | 8.942 | 82.32 | 74.93 | 79.21 | -313.241 eV | 0.86% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.963 | 7.839 | 8.851 | 82.48 | 73.96 | 80.36 | -314.137 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 6.802 | 7.651 | 8.699 | 83.30 | 73.82 | 80.03 | -57336.471 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.926 | 7.839 | 8.970 | 82.58 | 74.02 | 79.11 | -313.215 eV | 1.17% | 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.