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) | 13.304 | 6.350 | 13.364 | 90.00 | 105.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.819 | 6.021 | 13.038 | 90.00 | 107.15 | 90.00 | -763.653 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 13.270 | 6.131 | 13.245 | 90.00 | 105.78 | 90.00 | -105235.370 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 13.304 | 6.351 | 13.366 | 90.00 | 105.29 | 90.00 | -756.024 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.380 | 6.093 | 13.473 | 90.00 | 115.85 | 90.00 | -762.362 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.285 | 6.115 | 13.149 | 90.00 | 107.56 | 90.00 | -105235.491 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.446 | 6.324 | 13.483 | 90.00 | 110.03 | 90.00 | -755.446 eV | 0.83% | 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.