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) | 12.241 | 8.264 | 15.473 | 90.00 | 100.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.184 | 8.420 | 15.596 | 90.00 | 100.52 | 90.00 | -664.895 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 10.230 | 8.769 | 12.905 | 90.00 | 91.44 | 90.00 | -104752.069 kJ/mol | 7.37% | Download CIF |
| UMA Best | P21/c (14) | 12.239 | 8.258 | 15.471 | 90.00 | 100.66 | 90.00 | -1052.903 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.518 | 8.135 | 15.461 | 90.00 | 103.79 | 90.00 | -1055.941 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.698 | 8.194 | 15.339 | 90.00 | 102.04 | 90.00 | -106088.527 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.116 | 8.209 | 15.556 | 90.00 | 102.31 | 90.00 | -1052.829 eV | 0.52% | 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.