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) | 7.873 | 11.756 | 14.555 | 81.05 | 82.54 | 77.57 | - | - | Download CIF |
| MACE | P-1 (2) | 7.758 | 11.732 | 14.432 | 81.15 | 83.57 | 78.82 | -919.005 eV | 0.64% | Download CIF |
| MACE-OFF | P-1 (2) | 7.749 | 11.658 | 14.342 | 80.47 | 81.59 | 76.95 | -101952.675 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.890 | 11.792 | 14.604 | 81.20 | 82.56 | 77.64 | -914.489 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.779 | 11.721 | 14.495 | 78.57 | 82.55 | 79.27 | -918.730 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.739 | 12.260 | 13.535 | 81.21 | 86.96 | 78.72 | -101952.549 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.876 | 12.376 | 13.947 | 81.47 | 86.86 | 79.29 | -914.355 eV | 2.18% | 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.