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) | 7.798 | 8.726 | 13.854 | 74.61 | 81.02 | 71.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.799 | 8.567 | 13.527 | 73.77 | 77.93 | 70.73 | -566.043 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 7.626 | 8.418 | 13.295 | 75.45 | 81.06 | 70.27 | -64379.373 kJ/mol | 1.78% | Download CIF |
| UMA Best | P-1 (2) | 7.782 | 8.696 | 13.817 | 74.55 | 80.91 | 70.93 | -563.243 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.867 | 8.569 | 13.137 | 73.57 | 79.85 | 73.42 | -566.018 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.801 | 8.470 | 12.671 | 74.82 | 87.29 | 77.63 | -64379.256 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.965 | 8.579 | 12.912 | 75.23 | 87.10 | 78.30 | -563.103 eV | 3.06% | 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.