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) | 8.043 | 11.821 | 18.572 | 90.00 | 110.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.929 | 11.923 | 18.058 | 90.00 | 111.88 | 90.00 | -1070.787 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.642 | 11.907 | 17.990 | 90.00 | 109.22 | 90.00 | -126772.065 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 7.870 | 11.815 | 18.483 | 90.00 | 110.20 | 90.00 | -1070.205 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.904 | 11.928 | 18.143 | 90.00 | 112.22 | 90.00 | -1070.770 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.646 | 11.907 | 17.929 | 90.00 | 108.99 | 90.00 | -126772.077 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.905 | 11.817 | 18.384 | 90.00 | 109.85 | 90.00 | -1070.133 eV | 0.52% | 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.