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) | 9.777 | 10.159 | 10.306 | 102.27 | 100.48 | 90.51 | - | - | Download CIF |
| MACE | P-1 (2) | 9.693 | 9.959 | 10.067 | 102.12 | 101.45 | 93.96 | -621.048 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 9.705 | 9.845 | 9.996 | 101.60 | 100.59 | 91.15 | -67614.476 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 9.779 | 10.162 | 10.310 | 102.23 | 100.48 | 90.54 | -619.308 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.692 | 10.043 | 10.045 | 102.43 | 94.87 | 102.92 | -621.073 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.777 | 9.863 | 9.971 | 102.08 | 101.95 | 91.11 | -67614.484 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.886 | 10.097 | 10.152 | 102.46 | 101.96 | 91.25 | -619.274 eV | 0.76% | 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.