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 (4) | 5.672 | 9.656 | 9.459 | 90.00 | 103.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.410 | 9.584 | 9.613 | 90.00 | 103.57 | 90.00 | -351.320 eV | 1.20% | Download CIF |
| MACE-OFF Best | P21 (4) | 5.655 | 9.594 | 9.430 | 90.00 | 103.84 | 90.00 | -49531.717 kJ/mol | 0.22% | Download CIF |
| UMA | P21 (4) | 5.717 | 9.726 | 9.517 | 90.00 | 103.94 | 90.00 | -351.118 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 5.382 | 9.611 | 9.615 | 90.00 | 102.61 | 90.00 | -351.327 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.689 | 9.514 | 9.348 | 90.00 | 103.31 | 90.00 | -49531.715 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P21 (4) | 5.830 | 9.720 | 9.362 | 90.00 | 103.51 | 90.00 | -351.107 eV | 0.78% | 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.