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) | 12.852 | 10.605 | 12.331 | 90.00 | 111.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.615 | 10.573 | 11.703 | 90.00 | 109.15 | 90.00 | -1040.115 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 12.381 | 10.288 | 11.814 | 90.00 | 109.37 | 90.00 | -84060.085 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 12.787 | 10.500 | 12.125 | 90.00 | 110.70 | 90.00 | -1037.450 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.605 | 10.410 | 11.815 | 90.00 | 109.72 | 90.00 | -1039.977 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.544 | 10.119 | 11.974 | 90.00 | 110.41 | 90.00 | -84060.041 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.732 | 10.306 | 12.248 | 90.00 | 110.82 | 90.00 | -1037.445 eV | 0.76% | 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.