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) | 6.234 | 11.660 | 21.660 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.177 | 11.515 | 21.133 | 90.00 | 90.00 | 90.00 | -996.505 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 6.045 | 11.140 | 21.454 | 90.00 | 90.00 | 90.00 | -114450.149 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 6.235 | 11.663 | 21.676 | 90.00 | 90.00 | 90.00 | -992.161 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.204 | 11.642 | 20.953 | 90.00 | 90.00 | 90.00 | -996.418 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.086 | 11.296 | 21.243 | 90.00 | 90.00 | 90.00 | -114450.099 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.237 | 11.707 | 21.345 | 90.00 | 90.00 | 90.00 | -992.051 eV | 0.32% | 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.