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) | 7.576 | 10.698 | 14.935 | 90.00 | 107.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.252 | 10.376 | 16.483 | 90.00 | 114.06 | 90.00 | -792.467 eV | 3.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.294 | 10.447 | 14.674 | 90.00 | 104.90 | 90.00 | -91249.514 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 7.569 | 10.699 | 14.962 | 90.00 | 106.89 | 90.00 | -789.915 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.421 | 10.248 | 15.900 | 90.00 | 110.58 | 90.00 | -791.754 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.220 | 10.458 | 14.886 | 90.00 | 105.82 | 90.00 | -91249.443 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.434 | 10.535 | 14.993 | 90.00 | 106.56 | 90.00 | -789.904 eV | 0.68% | 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.