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) | 7.603 | 14.927 | 22.347 | 90.00 | 105.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.278 | 14.670 | 22.535 | 90.00 | 104.85 | 90.00 | -1584.972 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 7.533 | 14.877 | 22.275 | 90.00 | 106.53 | 90.00 | -182494.282 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 7.606 | 14.933 | 22.358 | 90.00 | 105.77 | 90.00 | -1578.836 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.381 | 14.734 | 22.491 | 90.00 | 108.31 | 90.00 | -1585.007 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.604 | 14.811 | 22.219 | 90.00 | 109.88 | 90.00 | -182494.279 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.658 | 15.012 | 22.404 | 90.00 | 109.79 | 90.00 | -1578.498 eV | 0.63% | 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.