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) | 12.391 | 3.892 | 23.001 | 90.00 | 100.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.220 | 3.845 | 22.558 | 90.00 | 101.44 | 90.00 | -721.954 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 12.225 | 3.752 | 22.166 | 90.00 | 100.62 | 90.00 | -81047.276 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 12.365 | 3.903 | 22.787 | 90.00 | 100.75 | 90.00 | -721.420 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.245 | 3.894 | 22.275 | 90.00 | 102.75 | 90.00 | -721.811 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.253 | 3.745 | 22.289 | 90.00 | 102.26 | 90.00 | -81047.117 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.306 | 3.883 | 22.647 | 90.00 | 102.48 | 90.00 | -721.263 eV | 0.56% | 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.