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) | 10.090 | 7.744 | 13.732 | 90.00 | 110.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.033 | 7.713 | 13.843 | 90.00 | 112.81 | 90.00 | -634.880 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 10.183 | 7.635 | 13.398 | 90.00 | 111.86 | 90.00 | -117432.159 kJ/mol | 0.88% | Download CIF |
| UMA | P21/c (14) | 10.180 | 7.866 | 13.887 | 90.00 | 111.06 | 90.00 | -636.412 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.065 | 7.679 | 13.931 | 90.00 | 111.69 | 90.00 | -634.668 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 10.069 | 7.665 | 13.588 | 90.00 | 111.24 | 90.00 | -117432.143 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.118 | 7.892 | 13.823 | 90.00 | 110.11 | 90.00 | -636.338 eV | 0.55% | 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.