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) | 7.711 | 8.653 | 13.140 | 76.07 | 74.55 | 70.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.659 | 8.272 | 12.625 | 77.58 | 76.55 | 70.65 | -540.632 eV | 1.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.508 | 8.460 | 12.748 | 76.58 | 74.62 | 70.13 | -63179.197 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 7.684 | 8.622 | 13.102 | 76.48 | 74.48 | 70.42 | -537.266 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.748 | 8.338 | 12.566 | 77.00 | 74.55 | 72.07 | -540.584 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.502 | 8.478 | 12.636 | 76.75 | 73.78 | 70.77 | -63179.174 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.714 | 8.689 | 12.876 | 76.78 | 73.54 | 71.99 | -537.197 eV | 0.72% | 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.