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) | 9.978 | 10.039 | 11.733 | 90.00 | 97.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.828 | 9.932 | 11.553 | 90.00 | 97.66 | 90.00 | -780.865 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 9.910 | 9.951 | 11.674 | 90.00 | 97.90 | 90.00 | -95287.724 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 9.990 | 10.046 | 11.753 | 90.00 | 97.53 | 90.00 | -777.262 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.738 | 10.060 | 11.186 | 90.00 | 92.62 | 90.00 | -780.831 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.771 | 10.072 | 11.480 | 90.00 | 96.45 | 90.00 | -95287.694 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.905 | 10.317 | 11.404 | 90.00 | 92.82 | 90.00 | -776.991 eV | 1.49% | 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.