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) | 7.073 | 13.429 | 14.789 | 90.00 | 90.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.920 | 13.976 | 14.261 | 90.00 | 90.81 | 90.00 | -798.778 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 6.843 | 13.638 | 13.947 | 90.00 | 91.74 | 90.00 | -159675.679 kJ/mol | 1.85% | Download CIF |
| UMA | P21/c (14) | 7.124 | 13.486 | 14.836 | 90.00 | 90.51 | 90.00 | -890.110 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.887 | 14.526 | 13.683 | 90.00 | 91.60 | 90.00 | -893.062 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.102 | 13.048 | 14.663 | 90.00 | 90.51 | 90.00 | -159970.173 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.121 | 13.469 | 14.856 | 90.00 | 90.49 | 90.00 | -890.106 eV | 0.25% | 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.