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) | 10.341 | 10.663 | 11.651 | 90.00 | 98.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.081 | 10.809 | 11.282 | 90.00 | 101.64 | 90.00 | -861.048 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 9.473 | 9.483 | 10.275 | 90.00 | 105.68 | 90.00 | -86340.308 kJ/mol | 5.86% | Download CIF |
| UMA Best | P21/c (14) | 10.286 | 10.540 | 11.477 | 90.00 | 98.61 | 90.00 | -857.985 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.391 | 11.317 | 10.479 | 90.00 | 97.44 | 90.00 | -861.543 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.446 | 10.214 | 11.219 | 90.00 | 99.72 | 90.00 | -87465.294 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.445 | 10.651 | 11.374 | 90.00 | 98.39 | 90.00 | -857.285 eV | 0.61% | 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.