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) | 10.170 | 11.690 | 12.609 | 96.82 | 108.53 | 113.46 | - | - | Download CIF |
| MACE | P-1 (2) | 9.802 | 11.292 | 12.509 | 98.10 | 106.63 | 113.23 | -820.421 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 9.887 | 11.373 | 12.528 | 96.28 | 108.69 | 113.21 | -86532.750 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 10.110 | 11.518 | 12.577 | 96.52 | 108.68 | 113.63 | -815.982 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.776 | 11.257 | 12.422 | 97.60 | 106.32 | 112.38 | -820.419 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.828 | 11.373 | 12.441 | 95.98 | 108.04 | 112.65 | -86532.750 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.058 | 11.496 | 12.449 | 96.16 | 107.92 | 113.22 | -815.976 eV | 0.81% | 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.