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) | 6.213 | 9.429 | 23.514 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.256 | 9.228 | 22.954 | 90.00 | 90.00 | 90.00 | -854.471 eV | 0.87% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.218 | 9.225 | 23.381 | 90.00 | 90.00 | 90.00 | -146945.293 kJ/mol | 0.47% | Download CIF |
| UMA | P212121 (19) | 6.315 | 9.696 | 23.720 | 90.00 | 90.00 | 90.00 | -849.069 eV | 0.89% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.439 | 9.161 | 22.225 | 90.00 | 90.00 | 90.00 | -854.064 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.097 | 9.349 | 23.646 | 90.00 | 90.00 | 90.00 | -146945.293 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.041 | 10.191 | 23.621 | 90.00 | 90.00 | 90.00 | -848.819 eV | 1.88% | 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.