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) | 6.775 | 7.548 | 14.047 | 99.06 | 102.48 | 90.19 | - | - | Download CIF |
| MACE | P-1 (2) | 6.841 | 7.539 | 13.713 | 80.71 | 76.93 | 87.77 | -459.471 eV | 4.87% | Download CIF |
| MACE-OFF | P-1 (2) | 6.555 | 7.318 | 13.947 | 99.46 | 102.87 | 90.96 | -53724.981 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 6.785 | 7.553 | 14.079 | 99.03 | 102.50 | 90.25 | -457.272 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.969 | 7.436 | 13.783 | 79.80 | 75.89 | 85.02 | -459.487 eV | 5.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.491 | 7.380 | 14.079 | 77.71 | 77.35 | 89.59 | -53724.980 kJ/mol | 5.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.674 | 7.584 | 14.416 | 79.40 | 76.62 | 89.99 | -457.217 eV | 5.00% | 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.