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) | 7.810 | 10.638 | 13.879 | 79.99 | 85.65 | 70.97 | - | - | Download CIF |
| MACE | P-1 (2) | 7.572 | 10.615 | 13.829 | 79.94 | 84.08 | 72.41 | -732.619 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.658 | 10.525 | 13.424 | 80.15 | 85.89 | 71.45 | -75084.726 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 7.813 | 10.646 | 13.888 | 79.99 | 85.66 | 70.98 | -729.134 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.553 | 11.027 | 13.326 | 77.52 | 84.45 | 73.40 | -732.670 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.676 | 10.842 | 12.865 | 77.09 | 86.28 | 72.01 | -75084.790 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.852 | 11.008 | 13.392 | 77.44 | 86.78 | 71.68 | -729.114 eV | 1.66% | 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.