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/c (14) | 18.438 | 5.534 | 24.693 | 90.00 | 114.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.972 | 5.793 | 23.901 | 90.00 | 115.49 | 90.00 | -1487.808 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 18.322 | 5.760 | 23.816 | 90.00 | 119.32 | 90.00 | -205588.922 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 18.445 | 5.535 | 24.699 | 90.00 | 114.59 | 90.00 | -1482.223 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.154 | 5.741 | 23.867 | 90.00 | 115.54 | 90.00 | -1487.749 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.790 | 5.656 | 23.902 | 90.00 | 120.48 | 90.00 | -205589.340 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.334 | 5.587 | 24.523 | 90.00 | 115.26 | 90.00 | -1482.244 eV | 0.43% | 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.