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) | 8.411 | 17.945 | 6.383 | 90.00 | 109.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.262 | 19.635 | 6.765 | 90.00 | 110.66 | 90.00 | -569.529 eV | 3.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.175 | 19.216 | 6.403 | 90.00 | 110.06 | 90.00 | -119873.326 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 8.597 | 18.535 | 6.543 | 90.00 | 109.69 | 90.00 | -571.212 eV | 1.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.622 | 19.114 | 6.469 | 90.00 | 104.43 | 90.00 | -569.574 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.663 | 18.929 | 6.301 | 90.00 | 109.32 | 90.00 | -119873.122 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.749 | 18.338 | 6.830 | 90.00 | 112.59 | 90.00 | -571.005 eV | 2.52% | 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.