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) | 5.447 | 7.688 | 12.088 | 95.77 | 95.18 | 105.81 | - | - | Download CIF |
| MACE | P-1 (2) | 5.613 | 7.439 | 12.050 | 96.87 | 96.74 | 105.05 | -353.039 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 5.325 | 7.470 | 11.751 | 95.37 | 95.23 | 105.52 | -28453.580 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 5.451 | 7.693 | 12.094 | 95.75 | 95.18 | 105.81 | -352.126 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.449 | 7.684 | 11.979 | 94.94 | 96.98 | 105.29 | -352.879 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.257 | 7.546 | 11.967 | 94.39 | 96.44 | 105.18 | -28453.554 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.327 | 7.725 | 12.167 | 94.26 | 95.83 | 105.03 | -352.099 eV | 0.83% | 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.