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) | 7.430 | 10.989 | 16.888 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.191 | 10.482 | 15.933 | 90.00 | 90.00 | 90.00 | -896.889 eV | 2.25% | Download CIF |
| MACE-OFF | P212121 (19) | 7.244 | 10.547 | 16.838 | 90.00 | 90.00 | 90.00 | -106491.441 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 7.430 | 10.989 | 16.882 | 90.00 | 90.00 | 90.00 | -893.624 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.230 | 10.563 | 15.937 | 90.00 | 90.00 | 90.00 | -896.834 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.282 | 10.631 | 16.660 | 90.00 | 90.00 | 90.00 | -106491.404 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.431 | 11.059 | 16.509 | 90.00 | 90.00 | 90.00 | -893.578 eV | 0.48% | 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.