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) | 8.308 | 13.880 | 8.052 | 90.00 | 100.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.133 | 14.475 | 8.150 | 90.00 | 107.70 | 90.00 | -602.219 eV | 1.89% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.322 | 13.818 | 8.022 | 90.00 | 102.52 | 90.00 | -81166.699 kJ/mol | 0.31% | Download CIF |
| UMA | P21/c (14) | 8.393 | 13.983 | 8.138 | 90.00 | 101.54 | 90.00 | -599.285 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.988 | 14.896 | 8.246 | 90.00 | 106.64 | 90.00 | -602.160 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.174 | 14.917 | 7.542 | 90.00 | 102.97 | 90.00 | -81166.349 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.248 | 14.890 | 7.969 | 90.00 | 104.70 | 90.00 | -598.941 eV | 1.85% | 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.