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) | 7.110 | 7.632 | 15.456 | 76.80 | 81.77 | 67.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.910 | 7.444 | 15.173 | 77.34 | 82.52 | 68.25 | -496.120 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 6.851 | 7.388 | 14.925 | 77.21 | 83.30 | 68.42 | -54054.175 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 7.115 | 7.630 | 15.462 | 76.71 | 81.84 | 67.65 | -494.381 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.708 | 7.586 | 14.916 | 78.33 | 81.38 | 71.03 | -496.128 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.724 | 7.367 | 14.989 | 77.34 | 83.19 | 69.68 | -54054.180 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.786 | 7.850 | 14.869 | 76.16 | 79.93 | 70.39 | -494.372 eV | 2.36% | 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.