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) | 15.574 | 8.555 | 12.316 | 90.00 | 104.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.870 | 8.549 | 12.170 | 90.00 | 97.41 | 90.00 | -1036.355 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 15.695 | 8.430 | 12.093 | 90.00 | 106.32 | 90.00 | -123929.966 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 15.589 | 8.558 | 12.322 | 90.00 | 104.61 | 90.00 | -1033.160 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.969 | 8.718 | 13.166 | 90.00 | 101.25 | 90.00 | -1036.414 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.718 | 8.430 | 12.143 | 90.00 | 108.35 | 90.00 | -123929.979 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.679 | 7.903 | 13.263 | 90.00 | 106.42 | 90.00 | -1032.891 eV | 2.83% | 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.