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) | 8.182 | 6.614 | 10.547 | 90.00 | 113.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.520 | 6.486 | 10.557 | 90.00 | 109.70 | 90.00 | -356.218 eV | 2.03% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.181 | 6.642 | 10.514 | 90.00 | 113.87 | 90.00 | -60651.527 kJ/mol | 0.16% | Download CIF |
| UMA | P21/c (14) | 8.269 | 6.716 | 10.617 | 90.00 | 113.48 | 90.00 | -354.144 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.456 | 6.631 | 10.392 | 90.00 | 109.60 | 90.00 | -356.188 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.667 | 7.066 | 10.223 | 90.00 | 110.80 | 90.00 | -60651.430 kJ/mol | 2.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.930 | 7.222 | 10.298 | 90.00 | 111.05 | 90.00 | -354.099 eV | 2.66% | 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.