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) | 7.028 | 10.388 | 13.769 | 103.74 | 97.89 | 90.95 | - | - | Download CIF |
| MACE | P-1 (2) | 6.800 | 10.072 | 13.631 | 74.96 | 82.04 | 89.72 | -640.850 eV | 5.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.739 | 10.137 | 13.589 | 104.58 | 98.61 | 90.23 | -68739.249 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 6.997 | 10.357 | 13.736 | 103.96 | 97.91 | 90.97 | -637.676 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.714 | 10.057 | 13.812 | 105.71 | 98.76 | 90.25 | -640.852 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.847 | 9.997 | 13.794 | 104.44 | 100.25 | 92.56 | -68739.239 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.946 | 10.308 | 13.910 | 104.59 | 99.39 | 93.29 | -637.677 eV | 0.93% | 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.