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) | 12.593 | 6.991 | 16.931 | 90.00 | 117.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.583 | 7.042 | 17.017 | 90.00 | 119.41 | 90.00 | -899.066 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 12.228 | 6.679 | 16.774 | 90.00 | 116.82 | 90.00 | -109617.885 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 12.548 | 6.930 | 16.841 | 90.00 | 117.46 | 90.00 | -897.073 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.503 | 7.097 | 16.905 | 90.00 | 118.97 | 90.00 | -899.054 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.945 | 6.734 | 16.548 | 90.00 | 115.56 | 90.00 | -109617.960 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.579 | 7.003 | 16.324 | 90.00 | 115.10 | 90.00 | -896.981 eV | 0.86% | 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.