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) | 6.756 | 7.251 | 25.884 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.373 | 7.487 | 25.244 | 90.00 | 90.00 | 90.00 | -817.829 eV | 1.90% | Download CIF |
| MACE-OFF | P212121 (19) | 6.984 | 7.043 | 25.748 | 90.00 | 90.00 | 90.00 | -146811.464 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 6.808 | 7.356 | 26.184 | 90.00 | 90.00 | 90.00 | -815.836 eV | 0.56% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.413 | 7.528 | 25.139 | 90.00 | 90.00 | 90.00 | -817.775 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.960 | 7.042 | 25.853 | 90.00 | 90.00 | 90.00 | -146811.337 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.625 | 7.608 | 25.950 | 90.00 | 90.00 | 90.00 | -815.661 eV | 1.19% | 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.