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) | 14.174 | 8.309 | 13.906 | 90.00 | 108.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.905 | 8.566 | 13.293 | 90.00 | 109.99 | 90.00 | -1037.313 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 14.036 | 8.172 | 13.669 | 90.00 | 108.80 | 90.00 | -104201.507 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 14.179 | 8.312 | 13.909 | 90.00 | 108.82 | 90.00 | -1032.964 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.930 | 8.580 | 13.259 | 90.00 | 110.13 | 90.00 | -1037.325 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.150 | 8.130 | 13.525 | 90.00 | 108.03 | 90.00 | -104201.471 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.247 | 8.343 | 13.782 | 90.00 | 108.53 | 90.00 | -1032.881 eV | 0.33% | 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.