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 (4) | 9.097 | 7.756 | 10.928 | 90.00 | 110.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.909 | 7.399 | 10.858 | 90.00 | 111.01 | 90.00 | -483.631 eV | 1.30% | Download CIF |
| MACE-OFF | P21 (4) | 8.961 | 7.569 | 10.721 | 90.00 | 109.15 | 90.00 | -51121.431 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 9.102 | 7.761 | 10.934 | 90.00 | 110.12 | 90.00 | -482.455 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.083 | 7.349 | 10.849 | 90.00 | 111.74 | 90.00 | -483.581 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.064 | 7.528 | 10.821 | 90.00 | 111.59 | 90.00 | -51121.370 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 9.125 | 7.714 | 11.011 | 90.00 | 112.34 | 90.00 | -482.359 eV | 0.48% | 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.