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) | 7.365 | 9.904 | 12.847 | 75.43 | 82.65 | 79.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.504 | 9.836 | 12.635 | 74.66 | 83.40 | 79.28 | -625.813 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 7.252 | 9.682 | 12.641 | 73.53 | 81.81 | 79.29 | -63410.626 kJ/mol | 1.17% | Download CIF |
| UMA Best | P-1 (2) | 7.369 | 9.921 | 12.872 | 75.34 | 82.62 | 79.55 | -623.907 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.468 | 9.742 | 12.092 | 72.53 | 88.98 | 76.56 | -625.409 eV | 4.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.692 | 9.620 | 12.337 | 73.42 | 84.95 | 78.30 | -63410.158 kJ/mol | 2.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.234 | 9.885 | 12.418 | 73.61 | 87.68 | 76.86 | -623.458 eV | 3.43% | 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.