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) | 9.514 | 11.653 | 19.458 | 91.75 | 102.25 | 113.15 | - | - | Download CIF |
| MACE | P-1 (2) | 9.489 | 11.782 | 19.324 | 92.53 | 101.75 | 112.84 | -1309.476 eV | 0.49% | Download CIF |
| MACE-OFF | P-1 (2) | 9.196 | 11.474 | 18.936 | 92.95 | 100.92 | 113.46 | -119521.801 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 9.517 | 11.657 | 19.462 | 91.75 | 102.24 | 113.15 | -1304.658 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.480 | 11.763 | 19.267 | 91.18 | 102.12 | 113.15 | -1309.272 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.361 | 11.504 | 19.018 | 91.86 | 101.82 | 113.47 | -119521.627 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.494 | 11.644 | 19.378 | 90.86 | 102.56 | 113.34 | -1304.575 eV | 0.24% | 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.