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) | 11.715 | 15.022 | 10.731 | 90.00 | 93.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.318 | 14.642 | 10.913 | 90.00 | 96.52 | 90.00 | -1307.375 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.422 | 14.852 | 10.387 | 90.00 | 92.60 | 90.00 | -141195.184 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.718 | 15.027 | 10.733 | 90.00 | 93.82 | 90.00 | -1301.856 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.319 | 14.635 | 10.921 | 90.00 | 96.52 | 90.00 | -1307.375 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.430 | 14.786 | 10.409 | 90.00 | 91.01 | 90.00 | -141195.045 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.628 | 14.904 | 10.728 | 90.00 | 91.94 | 90.00 | -1301.714 eV | 0.43% | 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.