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) | 7.507 | 11.051 | 16.704 | 92.79 | 96.58 | 90.30 | - | - | Download CIF |
| MACE | P-1 (2) | 7.375 | 10.883 | 16.436 | 93.35 | 96.04 | 90.56 | -915.430 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.155 | 10.671 | 16.635 | 86.88 | 81.77 | 89.85 | -97513.665 kJ/mol | 3.38% | Download CIF |
| UMA Best | P-1 (2) | 7.505 | 11.045 | 16.702 | 92.80 | 96.59 | 90.30 | -910.797 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.520 | 10.973 | 15.793 | 83.71 | 87.44 | 88.60 | -915.209 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.294 | 10.829 | 15.884 | 86.59 | 83.57 | 88.79 | -97513.801 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.534 | 11.011 | 16.531 | 87.15 | 82.87 | 89.56 | -910.653 eV | 2.15% | 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.