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) | 8.792 | 16.898 | 9.571 | 90.00 | 90.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.682 | 17.011 | 9.399 | 90.00 | 90.34 | 90.00 | -1012.052 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 8.415 | 16.791 | 9.497 | 90.00 | 92.17 | 90.00 | -134835.886 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 8.816 | 16.888 | 9.639 | 90.00 | 90.43 | 90.00 | -1006.871 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.235 | 16.717 | 9.081 | 90.00 | 93.82 | 90.00 | -1011.838 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.124 | 16.543 | 9.102 | 90.00 | 96.03 | 90.00 | -134835.320 kJ/mol | 2.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.306 | 16.846 | 9.349 | 90.00 | 93.41 | 90.00 | -1006.718 eV | 1.68% | 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.