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) | 11.657 | 12.475 | 17.651 | 90.00 | 98.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.447 | 12.128 | 17.619 | 90.00 | 97.94 | 90.00 | -1725.320 eV | 0.84% | Download CIF |
| MACE-OFF | P21 (4) | 11.474 | 12.338 | 17.267 | 90.00 | 99.43 | 90.00 | -231641.006 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21 (4) | 11.689 | 12.508 | 17.722 | 90.00 | 98.48 | 90.00 | -1722.764 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 11.442 | 12.133 | 17.637 | 90.00 | 98.38 | 90.00 | -1725.303 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.434 | 12.349 | 17.322 | 90.00 | 99.65 | 90.00 | -231640.979 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21 (4) | 11.778 | 12.476 | 17.967 | 90.00 | 98.97 | 90.00 | -1722.571 eV | 0.52% | 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.