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) | 6.440 | 11.239 | 12.713 | 110.63 | 99.64 | 90.62 | - | - | Download CIF |
| MACE | P-1 (2) | 6.292 | 11.197 | 12.596 | 110.19 | 99.47 | 90.09 | -597.774 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.197 | 11.520 | 12.300 | 112.83 | 98.79 | 91.61 | -70551.977 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 6.455 | 11.336 | 12.772 | 110.74 | 99.60 | 90.47 | -595.089 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.240 | 11.311 | 12.522 | 110.33 | 98.68 | 90.09 | -597.778 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.195 | 11.595 | 12.261 | 113.38 | 97.66 | 92.50 | -70551.972 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.425 | 11.634 | 12.604 | 112.99 | 96.82 | 92.40 | -595.015 eV | 1.41% | 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.