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) | 7.660 | 9.698 | 17.107 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.195 | 9.589 | 17.850 | 90.00 | 90.00 | 90.00 | -798.822 eV | 1.92% | Download CIF |
| MACE-OFF | P212121 (19) | 7.582 | 9.596 | 17.008 | 90.00 | 90.00 | 90.00 | -125480.474 kJ/mol | 0.44% | Download CIF |
| UMA | P212121 (19) | 7.645 | 9.793 | 17.209 | 90.00 | 90.00 | 90.00 | -793.424 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.198 | 9.584 | 17.842 | 90.00 | 90.00 | 90.00 | -798.825 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.608 | 9.547 | 16.986 | 90.00 | 90.00 | 90.00 | -125480.468 kJ/mol | 0.49% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.700 | 9.723 | 17.221 | 90.00 | 90.00 | 90.00 | -793.417 eV | 0.24% | 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.