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) | 12.863 | 12.679 | 14.653 | 90.00 | 99.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.849 | 12.679 | 14.673 | 90.00 | 99.30 | 90.00 | -1624.597 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 12.654 | 12.432 | 14.440 | 90.00 | 99.65 | 90.00 | -166333.107 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.867 | 12.682 | 14.660 | 90.00 | 99.35 | 90.00 | -1619.399 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.516 | 13.107 | 16.366 | 90.00 | 103.21 | 90.00 | -1624.643 eV | 4.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.451 | 12.942 | 16.247 | 90.00 | 103.49 | 90.00 | -166333.005 kJ/mol | 4.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.662 | 13.113 | 16.282 | 90.00 | 102.97 | 90.00 | -1619.055 eV | 4.31% | 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.