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) | 3.925 | 12.850 | 14.275 | 90.00 | 91.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.917 | 12.609 | 13.819 | 90.00 | 93.79 | 90.00 | -489.613 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 3.629 | 12.561 | 14.005 | 90.00 | 91.57 | 90.00 | -57887.289 kJ/mol | 1.96% | Download CIF |
| UMA Best | P21/c (14) | 3.926 | 12.857 | 14.287 | 90.00 | 91.45 | 90.00 | -487.099 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.007 | 12.688 | 13.292 | 90.00 | 91.21 | 90.00 | -489.840 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.630 | 12.597 | 13.956 | 90.00 | 91.92 | 90.00 | -57887.293 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.038 | 12.387 | 13.873 | 90.00 | 90.71 | 90.00 | -487.115 eV | 1.62% | 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.