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) | 12.860 | 10.574 | 19.108 | 90.00 | 106.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.635 | 10.417 | 18.808 | 90.00 | 108.05 | 90.00 | -1708.570 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 12.738 | 10.532 | 18.400 | 90.00 | 106.93 | 90.00 | -174952.113 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 12.832 | 10.532 | 18.993 | 90.00 | 106.81 | 90.00 | -1698.715 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.874 | 10.413 | 18.583 | 90.00 | 109.61 | 90.00 | -1708.547 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.926 | 10.519 | 18.356 | 90.00 | 108.54 | 90.00 | -174952.109 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.777 | 10.421 | 18.985 | 90.00 | 107.12 | 90.00 | -1698.660 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.