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) | 6.367 | 12.673 | 18.555 | 90.00 | 98.87 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.367 | 12.673 | 18.555 | 90.00 | 98.87 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.482 | 12.829 | 17.878 | 90.00 | 98.29 | 90.00 | -199722.975 kJ/mol | 1.17% | Download CIF |
| UMA | P21/c (14) | 6.476 | 12.888 | 19.000 | 90.00 | 99.01 | 90.00 | -844.499 eV | 0.98% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.367 | 12.673 | 18.555 | 90.00 | 98.87 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.572 | 13.076 | 17.818 | 90.00 | 103.90 | 90.00 | -199722.672 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.481 | 12.952 | 18.990 | 90.00 | 98.91 | 90.00 | -844.470 eV | 1.06% | 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.