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) | 17.808 | 7.860 | 12.885 | 90.00 | 91.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.849 | 7.907 | 12.796 | 90.00 | 90.90 | 90.00 | -1225.251 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 17.567 | 7.587 | 12.607 | 90.00 | 92.16 | 90.00 | -130882.522 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 17.763 | 7.831 | 12.837 | 90.00 | 91.45 | 90.00 | -1221.399 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.922 | 8.362 | 12.996 | 90.00 | 94.25 | 90.00 | -1225.001 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.870 | 7.736 | 13.186 | 90.00 | 94.55 | 90.00 | -130882.202 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.952 | 7.927 | 13.245 | 90.00 | 94.27 | 90.00 | -1221.189 eV | 1.70% | 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.