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) | 3.880 | 11.865 | 11.956 | 87.90 | 89.26 | 84.09 | - | - | Download CIF |
| MACE | P-1 (2) | 3.869 | 11.216 | 12.076 | 87.19 | 85.52 | 81.92 | -355.180 eV | 1.74% | Download CIF |
| MACE-OFF | P-1 (2) | 3.848 | 11.656 | 11.657 | 88.53 | 86.36 | 85.74 | -49534.603 kJ/mol | 1.33% | Download CIF |
| UMA Best | P-1 (2) | 3.884 | 11.870 | 11.973 | 87.94 | 89.29 | 84.08 | -354.453 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.051 | 10.965 | 12.157 | 88.85 | 81.96 | 86.24 | -355.141 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.888 | 11.476 | 11.723 | 87.24 | 87.86 | 86.09 | -49534.590 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.930 | 11.605 | 12.185 | 89.47 | 83.64 | 85.55 | -354.336 eV | 1.70% | 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.