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) | 8.650 | 10.700 | 14.817 | 107.66 | 97.50 | 95.15 | - | - | Download CIF |
| MACE | P-1 (2) | 8.466 | 10.556 | 14.933 | 107.28 | 96.90 | 94.81 | -836.972 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 8.471 | 10.433 | 14.464 | 108.11 | 98.45 | 94.91 | -91447.804 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 8.527 | 10.641 | 14.791 | 107.77 | 97.91 | 95.11 | -837.106 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.421 | 10.285 | 15.486 | 106.79 | 97.49 | 96.95 | -836.664 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.451 | 10.196 | 14.976 | 106.99 | 99.01 | 97.30 | -91447.854 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.448 | 10.419 | 15.315 | 106.90 | 97.84 | 97.30 | -836.958 eV | 1.69% | 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.