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) | 8.340 | 8.860 | 23.686 | 90.00 | 96.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.389 | 8.771 | 23.885 | 90.00 | 98.36 | 90.00 | -1199.314 eV | 0.57% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.319 | 8.824 | 23.558 | 90.00 | 96.59 | 90.00 | -188516.004 kJ/mol | 0.20% | Download CIF |
| UMA | P21/c (14) | 8.407 | 8.898 | 23.852 | 90.00 | 97.09 | 90.00 | -1194.790 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.984 | 8.835 | 22.856 | 90.00 | 101.61 | 90.00 | -1199.129 eV | 2.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.617 | 8.897 | 22.399 | 90.00 | 98.95 | 90.00 | -188515.963 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.772 | 8.985 | 22.687 | 90.00 | 99.81 | 90.00 | -1194.700 eV | 2.10% | 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.