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) | 7.519 | 12.569 | 11.793 | 90.00 | 90.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.507 | 12.366 | 11.668 | 90.00 | 91.02 | 90.00 | -792.551 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.394 | 12.457 | 11.507 | 90.00 | 90.74 | 90.00 | -99313.912 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 7.512 | 12.559 | 11.769 | 90.00 | 90.06 | 90.00 | -788.638 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.274 | 12.110 | 12.657 | 90.00 | 103.44 | 90.00 | -792.462 eV | 3.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.333 | 12.367 | 11.662 | 90.00 | 90.34 | 90.00 | -99313.889 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.381 | 11.804 | 13.907 | 90.00 | 103.18 | 90.00 | -788.204 eV | 5.53% | 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.