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) | 10.247 | 10.542 | 13.165 | 95.83 | 91.53 | 116.91 | - | - | Download CIF |
| MACE | P-1 (2) | 10.096 | 10.388 | 13.085 | 95.40 | 92.02 | 116.69 | -861.045 eV | 0.70% | Download CIF |
| MACE-OFF | P-1 (2) | 10.056 | 10.353 | 12.727 | 96.51 | 91.62 | 115.86 | -93803.950 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 10.229 | 10.541 | 13.143 | 95.87 | 91.52 | 116.87 | -857.981 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.019 | 10.295 | 12.958 | 90.23 | 90.17 | 115.68 | -861.095 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.946 | 10.374 | 12.702 | 90.81 | 90.41 | 115.53 | -93803.933 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.200 | 10.600 | 12.986 | 90.68 | 90.41 | 116.72 | -857.930 eV | 0.99% | 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.