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) | 9.997 | 10.335 | 11.851 | 84.69 | 66.37 | 73.19 | - | - | Download CIF |
| MACE | P-1 (2) | 9.845 | 10.216 | 11.698 | 84.95 | 66.05 | 73.14 | -752.457 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 9.801 | 9.986 | 11.639 | 83.74 | 65.31 | 72.76 | -83201.388 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 9.966 | 10.259 | 11.812 | 84.73 | 66.36 | 73.29 | -748.933 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.836 | 10.141 | 11.700 | 85.06 | 66.00 | 73.44 | -752.437 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.801 | 9.922 | 11.679 | 84.02 | 65.43 | 72.83 | -83201.379 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.962 | 10.259 | 11.813 | 84.78 | 66.39 | 73.30 | -748.933 eV | 0.26% | 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.