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) | 7.287 | 7.287 | 28.158 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.219 | 7.256 | 28.083 | 90.00 | 90.00 | 90.00 | -988.775 eV | 0.27% | Download CIF |
| MACE-OFF | P212121 (19) | 7.093 | 7.264 | 28.165 | 90.00 | 90.00 | 90.00 | -132438.802 kJ/mol | 0.50% | Download CIF |
| UMA | P212121 (19) | 7.196 | 7.240 | 28.303 | 90.00 | 90.00 | 90.00 | -985.386 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.151 | 7.240 | 28.046 | 90.00 | 90.00 | 90.00 | -988.738 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.065 | 7.294 | 28.053 | 90.00 | 90.00 | 90.00 | -132438.805 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.153 | 7.304 | 28.230 | 90.00 | 90.00 | 90.00 | -985.217 eV | 0.39% | 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.