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) | 8.990 | 16.499 | 15.538 | 90.00 | 120.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.814 | 16.149 | 15.274 | 90.00 | 120.24 | 90.00 | -1342.189 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 8.819 | 16.312 | 15.151 | 90.00 | 120.30 | 90.00 | -153653.966 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 8.990 | 16.503 | 15.536 | 90.00 | 120.41 | 90.00 | -1333.941 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.659 | 16.203 | 14.937 | 90.00 | 118.09 | 90.00 | -1342.064 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.682 | 16.322 | 14.952 | 90.00 | 118.31 | 90.00 | -153653.924 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.869 | 16.437 | 15.312 | 90.00 | 118.42 | 90.00 | -1333.866 eV | 0.72% | 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.