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) | 11.519 | 8.742 | 20.604 | 90.00 | 115.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.627 | 8.692 | 20.244 | 90.00 | 114.37 | 90.00 | -1240.386 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 11.263 | 8.572 | 19.858 | 90.00 | 114.85 | 90.00 | -139239.529 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 11.523 | 8.746 | 20.610 | 90.00 | 115.57 | 90.00 | -1234.586 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.672 | 8.652 | 20.199 | 90.00 | 115.70 | 90.00 | -1240.265 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.360 | 8.658 | 19.749 | 90.00 | 115.48 | 90.00 | -139239.468 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.634 | 8.733 | 20.595 | 90.00 | 116.91 | 90.00 | -1234.472 eV | 0.32% | 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.