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) | 7.957 | 24.800 | 10.408 | 90.00 | 106.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.306 | 24.798 | 10.729 | 90.00 | 99.09 | 90.00 | -1320.257 eV | 2.56% | Download CIF |
| MACE-OFF | P21/c (14) | 7.688 | 24.760 | 10.372 | 90.00 | 106.64 | 90.00 | -171245.283 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 7.960 | 24.822 | 10.411 | 90.00 | 106.45 | 90.00 | -1313.486 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.295 | 24.508 | 10.777 | 90.00 | 98.71 | 90.00 | -1319.962 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.712 | 24.527 | 10.403 | 90.00 | 105.82 | 90.00 | -171245.236 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.071 | 24.808 | 10.062 | 90.00 | 102.94 | 90.00 | -1313.347 eV | 1.12% | 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.