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) | 7.432 | 9.792 | 18.821 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.354 | 9.605 | 18.588 | 90.00 | 90.00 | 90.00 | -929.882 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 7.166 | 9.533 | 18.504 | 90.00 | 90.00 | 90.00 | -105734.830 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 7.289 | 9.704 | 18.710 | 90.00 | 90.00 | 90.00 | -927.383 eV | 0.57% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.265 | 9.642 | 18.849 | 90.00 | 90.00 | 90.00 | -929.752 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.751 | 9.424 | 19.627 | 90.00 | 90.00 | 90.00 | -105734.811 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.962 | 9.603 | 19.794 | 90.00 | 90.00 | 90.00 | -927.192 eV | 2.24% | 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.