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) | 5.886 | 7.880 | 27.474 | 88.79 | 85.67 | 82.64 | - | - | Download CIF |
| MACE | P-1 (2) | 5.862 | 8.003 | 26.847 | 88.01 | 84.82 | 80.61 | -881.886 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 5.688 | 7.796 | 27.261 | 89.14 | 85.80 | 82.03 | -97800.763 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 5.872 | 7.920 | 27.497 | 88.65 | 85.67 | 82.61 | -877.608 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.835 | 7.985 | 27.054 | 87.50 | 85.21 | 80.89 | -881.875 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.709 | 7.709 | 27.639 | 88.67 | 86.25 | 82.72 | -97800.724 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.832 | 7.862 | 27.867 | 88.31 | 86.22 | 83.10 | -877.568 eV | 0.57% | 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.