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) | 9.318 | 9.447 | 9.973 | 90.00 | 114.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.234 | 9.393 | 9.909 | 90.00 | 116.12 | 90.00 | -531.376 eV | 0.48% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.325 | 9.450 | 9.971 | 90.00 | 114.77 | 90.00 | -72397.456 kJ/mol | 0.02% | Download CIF |
| UMA | P21/c (14) | 9.324 | 9.452 | 9.978 | 90.00 | 114.77 | 90.00 | -529.268 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.068 | 10.021 | 9.441 | 90.00 | 115.44 | 90.00 | -531.339 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.336 | 9.549 | 9.844 | 90.00 | 114.68 | 90.00 | -72397.459 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.441 | 9.751 | 9.849 | 90.00 | 115.51 | 90.00 | -529.222 eV | 1.03% | 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.