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) | 7.216 | 10.518 | 19.189 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.836 | 10.385 | 18.780 | 90.00 | 90.00 | 90.00 | -999.950 eV | 1.44% | Download CIF |
| MACE-OFF | P212121 (19) | 6.850 | 10.238 | 18.828 | 90.00 | 90.00 | 90.00 | -106387.975 kJ/mol | 1.60% | Download CIF |
| UMA Best | P212121 (19) | 7.064 | 10.421 | 19.221 | 90.00 | 90.00 | 90.00 | -995.935 eV | 0.53% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.807 | 10.355 | 18.803 | 90.00 | 90.00 | 90.00 | -999.923 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.828 | 10.256 | 18.791 | 90.00 | 90.00 | 90.00 | -106387.995 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.917 | 10.485 | 19.183 | 90.00 | 90.00 | 90.00 | -995.907 eV | 0.75% | 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.