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 | C2221 (20) | 8.999 | 12.464 | 34.054 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | C2221 (20) | 8.746 | 12.411 | 33.550 | 90.00 | 90.00 | 90.00 | -2420.335 eV | 0.79% | Download CIF |
| MACE-OFF | C2221 (20) | 9.030 | 12.097 | 33.815 | 90.00 | 90.00 | 90.00 | -301606.090 kJ/mol | 0.66% | Download CIF |
| UMA Best | C2221 (20) | 9.000 | 12.466 | 34.060 | 90.00 | 90.00 | 90.00 | -2409.277 eV | 0.01% | Download CIF |
| GAFF+MACE | C2221 (20) | 8.739 | 12.426 | 33.507 | 90.00 | 90.00 | 90.00 | -2420.381 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2221 (20) | 8.975 | 11.997 | 33.749 | 90.00 | 90.00 | 90.00 | -301606.197 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | C2221 (20) | 8.814 | 12.512 | 34.951 | 90.00 | 90.00 | 90.00 | -2409.055 eV | 0.85% | 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.