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) | 7.380 | 7.947 | 26.157 | 90.00 | 93.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.634 | 8.007 | 24.748 | 90.00 | 92.67 | 90.00 | -1028.211 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 7.301 | 7.772 | 25.668 | 90.00 | 92.34 | 90.00 | -118598.695 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.362 | 7.877 | 25.945 | 90.00 | 92.78 | 90.00 | -1025.326 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.655 | 8.073 | 24.367 | 90.00 | 92.77 | 90.00 | -1028.214 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.284 | 7.780 | 24.916 | 90.00 | 94.78 | 90.00 | -118598.889 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.298 | 8.060 | 25.248 | 90.00 | 92.54 | 90.00 | -1025.211 eV | 1.06% | 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.