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) | 7.603 | 9.831 | 9.878 | 90.00 | 93.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.351 | 9.529 | 9.700 | 90.00 | 90.86 | 90.00 | -440.719 eV | 1.62% | Download CIF |
| MACE-OFF | P21 (4) | 7.493 | 9.804 | 9.743 | 90.00 | 94.11 | 90.00 | -78054.807 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21 (4) | 7.611 | 9.841 | 9.886 | 90.00 | 93.61 | 90.00 | -434.812 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 7.207 | 9.585 | 9.813 | 90.00 | 91.07 | 90.00 | -440.645 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.348 | 9.810 | 9.896 | 90.00 | 91.23 | 90.00 | -78054.664 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21 (4) | 7.486 | 9.864 | 9.987 | 90.00 | 91.05 | 90.00 | -434.694 eV | 0.73% | 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.