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) | 5.889 | 13.847 | 11.635 | 90.00 | 114.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.611 | 17.131 | 10.705 | 90.00 | 118.24 | 90.00 | -506.348 eV | 6.38% | Download CIF |
| MACE-OFF | P21/c (14) | 5.775 | 13.669 | 11.626 | 90.00 | 115.76 | 90.00 | -117873.002 kJ/mol | 0.63% | Download CIF |
| UMA | P21/c (14) | 6.115 | 14.242 | 12.027 | 90.00 | 114.54 | 90.00 | -504.361 eV | 1.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.607 | 17.186 | 10.683 | 90.00 | 118.23 | 90.00 | -506.354 eV | 6.49% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 5.784 | 13.853 | 11.718 | 90.00 | 115.13 | 90.00 | -117873.020 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.120 | 14.109 | 12.210 | 90.00 | 114.83 | 90.00 | -504.335 eV | 1.80% | 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.