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) | 7.030 | 7.686 | 18.951 | 90.00 | 93.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.872 | 8.063 | 17.525 | 90.00 | 90.05 | 90.00 | -706.868 eV | 2.78% | Download CIF |
| MACE-OFF | P21/c (14) | 7.060 | 7.331 | 18.950 | 90.00 | 94.45 | 90.00 | -90580.087 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.035 | 7.689 | 18.963 | 90.00 | 93.69 | 90.00 | -707.353 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.722 | 8.267 | 17.614 | 90.00 | 90.12 | 90.00 | -706.886 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.945 | 7.396 | 19.026 | 90.00 | 92.95 | 90.00 | -90579.978 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.947 | 7.681 | 18.981 | 90.00 | 91.85 | 90.00 | -707.305 eV | 0.40% | 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.