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 | P212121 (19) | 7.982 | 11.523 | 18.569 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.996 | 11.474 | 17.969 | 90.00 | 90.00 | 90.00 | -1148.474 eV | 0.64% | Download CIF |
| MACE-OFF | P212121 (19) | 7.965 | 11.079 | 18.352 | 90.00 | 90.00 | 90.00 | -120673.366 kJ/mol | 0.87% | Download CIF |
| UMA Best | P212121 (19) | 7.985 | 11.526 | 18.577 | 90.00 | 90.00 | 90.00 | -1145.848 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.990 | 11.480 | 17.662 | 90.00 | 90.00 | 90.00 | -1148.392 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.899 | 11.144 | 17.922 | 90.00 | 90.00 | 90.00 | -120673.358 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.013 | 11.554 | 18.014 | 90.00 | 90.00 | 90.00 | -1145.696 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.