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) | 8.974 | 21.898 | 16.044 | 90.00 | 108.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.064 | 21.928 | 16.379 | 90.00 | 110.47 | 90.00 | -2033.402 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 8.795 | 21.701 | 16.039 | 90.00 | 107.48 | 90.00 | -235221.380 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 8.982 | 21.929 | 16.072 | 90.00 | 108.67 | 90.00 | -2032.385 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.863 | 22.615 | 8.881 | 90.00 | 103.66 | 90.00 | -1016.740 eV | 10.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.942 | 22.741 | 8.611 | 90.00 | 109.36 | 90.00 | -117610.680 kJ/mol | 10.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.015 | 23.119 | 8.656 | 90.00 | 106.96 | 90.00 | -1016.095 eV | 10.54% | 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.