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 | P21 (4) | 7.418 | 12.630 | 7.909 | 90.00 | 104.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.381 | 12.558 | 7.875 | 90.00 | 105.82 | 90.00 | -501.552 eV | 0.37% | Download CIF |
| MACE-OFF Best | P21 (4) | 7.401 | 12.599 | 7.895 | 90.00 | 104.38 | 90.00 | -59236.297 kJ/mol | 0.12% | Download CIF |
| UMA | P21 (4) | 7.444 | 12.660 | 7.931 | 90.00 | 104.51 | 90.00 | -499.773 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 7.450 | 12.327 | 8.126 | 90.00 | 109.01 | 90.00 | -501.552 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.414 | 12.309 | 7.989 | 90.00 | 105.72 | 90.00 | -59236.267 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21 (4) | 7.569 | 12.389 | 8.170 | 90.00 | 107.49 | 90.00 | -499.717 eV | 1.49% | 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.