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) | 14.690 | 7.217 | 13.364 | 90.00 | 108.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.615 | 7.096 | 12.954 | 90.00 | 109.12 | 90.00 | -824.533 eV | 0.97% | Download CIF |
| MACE-OFF Best | P21/c (14) | 14.764 | 7.198 | 13.321 | 90.00 | 107.91 | 90.00 | -161773.119 kJ/mol | 0.20% | Download CIF |
| UMA | P21/c (14) | 14.812 | 7.285 | 13.486 | 90.00 | 108.05 | 90.00 | -816.050 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.823 | 6.996 | 12.819 | 90.00 | 96.73 | 90.00 | -824.942 eV | 3.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.113 | 7.177 | 13.062 | 90.00 | 93.98 | 90.00 | -161772.376 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.324 | 7.167 | 13.333 | 90.00 | 96.37 | 90.00 | -815.085 eV | 1.65% | 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.