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 | P-1 (2) | 6.947 | 7.773 | 13.836 | 84.25 | 79.77 | 81.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.818 | 7.601 | 14.426 | 85.87 | 79.79 | 78.93 | -481.551 eV | 1.76% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.935 | 7.735 | 13.783 | 84.05 | 79.72 | 81.14 | -75877.111 kJ/mol | 0.21% | Download CIF |
| UMA | P-1 (2) | 7.011 | 7.790 | 13.933 | 84.27 | 79.92 | 81.03 | -479.507 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.717 | 14.719 | 6.958 | 90.00 | 106.81 | 90.00 | -481.413 eV | 28.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.674 | 14.423 | 6.672 | 90.00 | 103.72 | 90.00 | -75877.015 kJ/mol | 28.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.911 | 14.493 | 7.091 | 90.00 | 106.72 | 90.00 | -479.378 eV | 28.68% | 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.