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) | 19.947 | 8.982 | 15.626 | 90.00 | 107.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.273 | 8.921 | 15.606 | 90.00 | 106.08 | 90.00 | -1747.917 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 19.072 | 8.986 | 15.411 | 90.00 | 107.72 | 90.00 | -207422.450 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 19.952 | 8.984 | 15.629 | 90.00 | 107.26 | 90.00 | -1744.248 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.325 | 8.782 | 15.770 | 90.00 | 104.78 | 90.00 | -1747.352 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.267 | 8.843 | 15.712 | 90.00 | 105.74 | 90.00 | -207421.908 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.656 | 8.924 | 15.971 | 90.00 | 103.88 | 90.00 | -1743.907 eV | 1.03% | 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.