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 | P212121 (19) | 5.357 | 19.038 | 24.425 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.229 | 18.741 | 23.874 | 90.00 | 90.00 | 90.00 | -1647.208 eV | 1.04% | Download CIF |
| MACE-OFF | P212121 (19) | 5.203 | 18.445 | 23.893 | 90.00 | 90.00 | 90.00 | -193112.842 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 5.308 | 18.990 | 24.377 | 90.00 | 90.00 | 90.00 | -1639.692 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.189 | 18.929 | 23.758 | 90.00 | 90.00 | 90.00 | -1647.212 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.189 | 18.482 | 23.782 | 90.00 | 90.00 | 90.00 | -193112.842 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.252 | 19.230 | 24.163 | 90.00 | 90.00 | 90.00 | -1639.653 eV | 0.68% | 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.