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) | 13.616 | 10.758 | 16.025 | 90.00 | 115.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.317 | 10.328 | 15.702 | 90.00 | 114.82 | 90.00 | -1405.477 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 13.260 | 10.593 | 15.836 | 90.00 | 116.62 | 90.00 | -149285.941 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 13.619 | 10.761 | 16.029 | 90.00 | 115.56 | 90.00 | -1402.780 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.277 | 10.467 | 15.936 | 90.00 | 115.72 | 90.00 | -1405.219 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.380 | 10.644 | 15.963 | 90.00 | 116.05 | 90.00 | -149285.688 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.592 | 10.746 | 16.112 | 90.00 | 116.29 | 90.00 | -1402.644 eV | 0.21% | 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.