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) | 13.358 | 9.263 | 14.928 | 90.00 | 119.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.434 | 9.058 | 14.733 | 90.00 | 122.39 | 90.00 | -1113.057 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 12.835 | 9.134 | 14.425 | 90.00 | 118.75 | 90.00 | -136844.048 kJ/mol | 1.52% | Download CIF |
| UMA Best | P21/c (14) | 13.310 | 9.232 | 14.879 | 90.00 | 119.61 | 90.00 | -1108.898 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.415 | 9.123 | 14.719 | 90.00 | 122.63 | 90.00 | -1113.044 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.752 | 9.160 | 14.433 | 90.00 | 117.82 | 90.00 | -136844.004 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.190 | 9.293 | 14.752 | 90.00 | 119.50 | 90.00 | -1108.721 eV | 0.47% | 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.