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) | 5.978 | 10.772 | 20.789 | 90.00 | 91.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.975 | 10.648 | 20.439 | 90.00 | 91.48 | 90.00 | -934.911 eV | 0.50% | Download CIF |
| MACE-OFF | P21/c (14) | 5.860 | 10.555 | 20.332 | 90.00 | 91.66 | 90.00 | -89854.785 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 5.980 | 10.775 | 20.793 | 90.00 | 91.67 | 90.00 | -933.417 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.062 | 10.598 | 20.195 | 90.00 | 92.27 | 90.00 | -934.802 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.805 | 10.528 | 20.253 | 90.00 | 91.43 | 90.00 | -89854.701 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.915 | 10.672 | 20.832 | 90.00 | 93.09 | 90.00 | -933.293 eV | 0.49% | 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.