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) | 15.898 | 12.231 | 9.757 | 90.00 | 105.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.526 | 12.073 | 9.368 | 90.00 | 106.25 | 90.00 | -1217.269 eV | 1.34% | Download CIF |
| MACE-OFF | P21/c (14) | 15.518 | 11.830 | 9.507 | 90.00 | 107.47 | 90.00 | -130455.497 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 15.904 | 12.237 | 9.760 | 90.00 | 105.55 | 90.00 | -1211.732 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.534 | 12.072 | 9.388 | 90.00 | 106.46 | 90.00 | -1217.251 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.547 | 11.831 | 9.493 | 90.00 | 107.49 | 90.00 | -130455.496 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.843 | 12.156 | 9.670 | 90.00 | 106.75 | 90.00 | -1211.762 eV | 0.42% | 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.