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) | 11.184 | 11.372 | 13.052 | 90.00 | 121.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.343 | 10.866 | 13.554 | 90.00 | 126.05 | 90.00 | -934.647 eV | 2.01% | Download CIF |
| MACE-OFF | P21/c (14) | 10.648 | 11.143 | 12.796 | 90.00 | 120.35 | 90.00 | -113768.591 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 11.183 | 11.381 | 13.058 | 90.00 | 121.76 | 90.00 | -932.506 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.385 | 10.701 | 13.581 | 90.00 | 125.48 | 90.00 | -934.660 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.965 | 10.784 | 12.689 | 90.00 | 119.66 | 90.00 | -113768.583 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.337 | 11.149 | 12.752 | 90.00 | 119.79 | 90.00 | -932.493 eV | 1.12% | 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.