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 | P21/c (14) | 7.622 | 28.843 | 13.566 | 90.00 | 96.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.571 | 28.381 | 13.434 | 90.00 | 96.37 | 90.00 | -1976.148 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 7.372 | 28.423 | 13.182 | 90.00 | 95.45 | 90.00 | -221850.815 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.623 | 28.855 | 13.567 | 90.00 | 96.78 | 90.00 | -1966.454 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.595 | 28.396 | 13.170 | 90.00 | 94.97 | 90.00 | -1976.094 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.414 | 28.368 | 12.993 | 90.00 | 93.87 | 90.00 | -221850.792 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.613 | 28.726 | 13.664 | 90.00 | 97.58 | 90.00 | -1966.208 eV | 0.28% | 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.