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) | 12.031 | 29.515 | 15.901 | 90.00 | 129.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.081 | 28.974 | 15.667 | 90.00 | 128.84 | 90.00 | -2966.793 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 11.913 | 29.159 | 15.718 | 90.00 | 129.37 | 90.00 | -345164.504 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21/c (14) | 12.038 | 29.537 | 15.907 | 90.00 | 129.60 | 90.00 | -2955.396 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.140 | 28.961 | 15.714 | 90.00 | 129.47 | 90.00 | -2966.463 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.128 | 29.114 | 15.904 | 90.00 | 130.64 | 90.00 | -345164.285 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.242 | 29.570 | 16.078 | 90.00 | 130.77 | 90.00 | -2955.000 eV | 0.62% | 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.