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 | P-1 (2) | 9.750 | 10.623 | 11.031 | 92.22 | 109.78 | 101.70 | - | - | Download CIF |
| MACE | P-1 (2) | 9.408 | 10.393 | 10.694 | 88.43 | 76.72 | 73.65 | -677.334 eV | 7.46% | Download CIF |
| MACE-OFF | P-1 (2) | 9.392 | 10.325 | 10.855 | 92.89 | 109.86 | 100.73 | -70864.915 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 9.714 | 10.541 | 11.029 | 92.26 | 109.81 | 101.51 | -674.413 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.440 | 10.404 | 10.662 | 87.97 | 76.73 | 73.46 | -677.334 eV | 7.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.378 | 10.248 | 10.708 | 94.48 | 109.43 | 101.54 | -70864.937 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.659 | 10.477 | 10.911 | 94.54 | 109.12 | 101.98 | -674.373 eV | 0.87% | 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.