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) | 6.575 | 9.436 | 14.067 | 95.93 | 100.56 | 91.03 | - | - | Download CIF |
| MACE | P-1 (2) | 6.700 | 9.422 | 14.037 | 83.08 | 76.60 | 88.32 | -592.834 eV | 4.03% | Download CIF |
| MACE-OFF | P-1 (2) | 6.618 | 9.226 | 13.906 | 95.72 | 100.19 | 92.37 | -68986.489 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 6.649 | 9.467 | 14.142 | 95.80 | 100.80 | 91.13 | -592.894 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.907 | 9.587 | 13.414 | 71.84 | 89.99 | 86.16 | -593.414 eV | 5.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.582 | 10.033 | 13.313 | 107.56 | 92.68 | 97.45 | -68986.649 kJ/mol | 4.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.962 | 10.204 | 13.389 | 107.09 | 94.23 | 98.43 | -592.730 eV | 5.45% | 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.