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) | 7.459 | 7.960 | 11.538 | 75.75 | 75.03 | 80.81 | - | - | Download CIF |
| MACE | P-1 (2) | 7.261 | 7.611 | 11.464 | 73.66 | 75.43 | 82.44 | -399.915 eV | 1.66% | Download CIF |
| MACE-OFF | P-1 (2) | 6.755 | 6.962 | 11.149 | 75.11 | 80.15 | 83.68 | -46305.227 kJ/mol | 5.02% | Download CIF |
| UMA Best | P-1 (2) | 7.435 | 7.964 | 11.496 | 75.90 | 75.09 | 80.86 | -398.186 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.676 | 7.664 | 11.951 | 98.25 | 103.66 | 100.82 | -399.994 eV | 9.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.114 | 7.736 | 11.095 | 78.79 | 79.31 | 85.68 | -46770.275 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.346 | 7.925 | 11.544 | 76.05 | 75.64 | 82.55 | -398.114 eV | 0.58% | 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.