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) | 9.822 | 5.636 | 27.593 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.217 | 5.551 | 27.364 | 90.00 | 95.72 | 90.00 | -1043.492 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 9.597 | 5.606 | 26.972 | 90.00 | 92.02 | 90.00 | -126219.960 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 9.919 | 5.641 | 27.651 | 90.00 | 90.43 | 90.00 | -1038.767 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.408 | 5.327 | 28.001 | 90.00 | 99.38 | 90.00 | -1043.543 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.856 | 5.338 | 27.307 | 90.00 | 92.65 | 90.00 | -126219.891 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.370 | 5.283 | 28.617 | 90.00 | 97.41 | 90.00 | -1038.411 eV | 3.28% | 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.