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) | 10.767 | 11.708 | 9.511 | 90.00 | 108.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.185 | 11.289 | 9.636 | 90.00 | 110.40 | 90.00 | -809.107 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.504 | 11.762 | 9.199 | 90.00 | 108.36 | 90.00 | -102473.812 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 10.769 | 11.717 | 9.516 | 90.00 | 108.46 | 90.00 | -810.528 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.256 | 11.374 | 9.967 | 90.00 | 113.57 | 90.00 | -808.782 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.590 | 11.640 | 9.187 | 90.00 | 108.15 | 90.00 | -102473.712 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.961 | 11.605 | 9.775 | 90.00 | 110.01 | 90.00 | -810.349 eV | 1.05% | 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.