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) | 8.345 | 8.490 | 10.245 | 113.23 | 99.82 | 93.27 | - | - | Download CIF |
| MACE | P-1 (2) | 8.142 | 8.415 | 10.244 | 66.24 | 79.09 | 88.76 | -446.801 eV | 7.24% | Download CIF |
| MACE-OFF | P-1 (2) | 7.836 | 8.487 | 9.773 | 82.11 | 66.57 | 88.16 | -47622.572 kJ/mol | 8.22% | Download CIF |
| UMA Best | P-1 (2) | 8.350 | 8.497 | 10.252 | 113.24 | 99.80 | 93.29 | -444.577 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.923 | 8.907 | 9.658 | 81.83 | 66.34 | 83.35 | -446.722 eV | 9.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.655 | 8.762 | 9.599 | 83.22 | 67.95 | 86.90 | -47622.590 kJ/mol | 9.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.045 | 8.814 | 9.980 | 80.49 | 66.30 | 85.24 | -444.466 eV | 8.54% | 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.