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 | P-1 (2) | 7.008 | 12.535 | 16.032 | 105.00 | 102.17 | 95.76 | - | - | Download CIF |
| MACE | P-1 (2) | 6.582 | 12.370 | 15.604 | 71.83 | 77.88 | 83.66 | -865.455 eV | 8.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.927 | 12.475 | 15.898 | 105.66 | 101.88 | 95.97 | -92645.862 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 6.915 | 12.555 | 15.940 | 105.43 | 101.94 | 95.72 | -861.079 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.539 | 12.342 | 15.568 | 105.43 | 101.76 | 94.81 | -865.456 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.834 | 12.316 | 15.781 | 105.22 | 101.89 | 94.34 | -92645.905 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.921 | 12.404 | 15.945 | 104.57 | 102.44 | 93.75 | -861.011 eV | 0.72% | 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.