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) | 8.067 | 10.496 | 11.234 | 90.00 | 109.66 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.067 | 10.496 | 11.234 | 90.00 | 109.66 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.063 | 10.437 | 11.243 | 90.00 | 110.32 | 90.00 | -98145.670 kJ/mol | 0.18% | Download CIF |
| UMA | P21/c (14) | 8.089 | 10.527 | 11.256 | 90.00 | 109.64 | 90.00 | -535.841 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.067 | 10.496 | 11.234 | 90.00 | 109.66 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.066 | 10.403 | 11.288 | 90.00 | 110.37 | 90.00 | -98145.653 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.088 | 10.622 | 11.329 | 90.00 | 110.51 | 90.00 | -535.809 eV | 0.46% | 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.