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) | 8.608 | 9.853 | 10.672 | 90.00 | 103.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.594 | 9.570 | 10.627 | 90.00 | 101.35 | 90.00 | -586.357 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 8.479 | 9.575 | 10.452 | 90.00 | 102.36 | 90.00 | -65682.930 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 8.614 | 9.862 | 10.679 | 90.00 | 102.99 | 90.00 | -584.829 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 8.571 | 9.355 | 10.824 | 90.00 | 97.06 | 90.00 | -586.349 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.405 | 9.399 | 10.740 | 90.00 | 96.93 | 90.00 | -65682.684 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21 (4) | 8.543 | 9.629 | 11.028 | 90.00 | 97.64 | 90.00 | -584.564 eV | 1.56% | 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.