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) | 6.009 | 29.742 | 6.516 | 90.00 | 121.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.115 | 29.966 | 6.659 | 90.00 | 122.13 | 90.00 | -623.307 eV | 0.80% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.966 | 29.582 | 6.541 | 90.00 | 122.72 | 90.00 | -128193.605 kJ/mol | 0.35% | Download CIF |
| UMA | P21/c (14) | 6.077 | 30.175 | 6.611 | 90.00 | 121.79 | 90.00 | -622.762 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.126 | 29.849 | 6.721 | 90.00 | 122.40 | 90.00 | -623.293 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.964 | 29.484 | 6.582 | 90.00 | 123.28 | 90.00 | -128193.597 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.071 | 30.331 | 6.573 | 90.00 | 121.48 | 90.00 | -622.752 eV | 0.69% | 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.