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) | 14.294 | 7.035 | 11.604 | 90.00 | 99.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.128 | 7.003 | 11.374 | 90.00 | 98.73 | 90.00 | -762.747 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 14.303 | 6.904 | 11.188 | 90.00 | 98.51 | 90.00 | -101048.697 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 14.303 | 7.036 | 11.610 | 90.00 | 99.43 | 90.00 | -759.563 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.972 | 7.056 | 11.308 | 90.00 | 97.49 | 90.00 | -762.751 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.143 | 6.923 | 11.157 | 90.00 | 98.01 | 90.00 | -101048.704 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.076 | 7.013 | 11.421 | 90.00 | 98.69 | 90.00 | -759.529 eV | 0.64% | 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.