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 | P21212 (18) | 9.531 | 32.961 | 8.276 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 9.166 | 33.089 | 7.966 | 90.00 | 90.00 | 90.00 | -1815.751 eV | 1.33% | Download CIF |
| MACE-OFF | P21212 (18) | 9.260 | 32.181 | 8.118 | 90.00 | 90.00 | 90.00 | -171732.757 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21212 (18) | 9.481 | 32.922 | 8.219 | 90.00 | 90.00 | 90.00 | -1807.022 eV | 0.22% | Download CIF |
| GAFF+MACE | P21212 (18) | 9.098 | 33.716 | 7.961 | 90.00 | 90.00 | 90.00 | -1815.751 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 9.131 | 33.412 | 8.017 | 90.00 | 90.00 | 90.00 | -171732.424 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21212 (18) | 9.257 | 33.748 | 8.113 | 90.00 | 90.00 | 90.00 | -1806.684 eV | 1.20% | 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.