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 | P212121 (19) | 7.189 | 9.161 | 40.083 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.146 | 9.075 | 38.552 | 90.00 | 90.00 | 90.00 | -1733.543 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 7.138 | 8.844 | 38.880 | 90.00 | 90.00 | 90.00 | -193540.588 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 7.182 | 9.145 | 40.032 | 90.00 | 90.00 | 90.00 | -1728.133 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.179 | 9.029 | 38.154 | 90.00 | 90.00 | 90.00 | -1733.500 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.183 | 8.813 | 38.445 | 90.00 | 90.00 | 90.00 | -193540.545 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.256 | 9.049 | 38.960 | 90.00 | 90.00 | 90.00 | -1727.992 eV | 0.83% | 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.