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) | 7.271 | 8.915 | 11.191 | 77.71 | 79.02 | 82.54 | - | - | Download CIF |
| MACE | P-1 (2) | 7.286 | 8.995 | 11.040 | 77.40 | 80.44 | 83.01 | -482.849 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 6.855 | 9.380 | 10.823 | 73.55 | 76.45 | 80.42 | -48815.841 kJ/mol | 3.19% | Download CIF |
| UMA Best | P-1 (2) | 7.279 | 8.921 | 11.204 | 77.71 | 78.99 | 82.48 | -481.755 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.291 | 8.973 | 11.099 | 78.34 | 79.78 | 84.26 | -482.800 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.158 | 8.983 | 10.661 | 77.44 | 76.34 | 84.04 | -48815.768 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.340 | 8.791 | 11.041 | 79.34 | 78.94 | 83.89 | -481.726 eV | 0.90% | 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.