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) | 3.784 | 26.406 | 8.508 | 90.00 | 103.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.767 | 25.866 | 8.629 | 90.00 | 103.87 | 90.00 | -550.600 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 3.619 | 25.525 | 8.564 | 90.00 | 101.71 | 90.00 | -63893.482 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 3.771 | 26.359 | 8.464 | 90.00 | 103.39 | 90.00 | -548.017 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.889 | 24.238 | 9.284 | 90.00 | 109.26 | 90.00 | -550.331 eV | 3.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.677 | 25.148 | 8.728 | 90.00 | 104.81 | 90.00 | -63893.327 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.798 | 25.293 | 8.849 | 90.00 | 106.07 | 90.00 | -547.880 eV | 1.67% | 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.