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) | 11.723 | 5.606 | 15.742 | 90.00 | 100.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.611 | 5.582 | 15.678 | 90.00 | 100.97 | 90.00 | -687.573 eV | 0.31% | Download CIF |
| MACE-OFF | P21 (4) | 11.468 | 5.502 | 15.332 | 90.00 | 99.79 | 90.00 | -78058.091 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21 (4) | 11.717 | 5.606 | 15.747 | 90.00 | 100.81 | 90.00 | -684.870 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 11.186 | 5.824 | 15.165 | 90.00 | 98.63 | 90.00 | -687.538 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.584 | 5.587 | 15.064 | 90.00 | 99.74 | 90.00 | -78057.953 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 11.653 | 5.521 | 15.959 | 90.00 | 101.07 | 90.00 | -684.853 eV | 0.61% | 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.