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) | 7.166 | 8.334 | 13.215 | 73.43 | 84.69 | 88.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.550 | 7.983 | 13.156 | 73.87 | 84.81 | 87.90 | -518.955 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 7.043 | 8.173 | 13.053 | 73.86 | 84.68 | 89.09 | -64270.509 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 7.167 | 8.337 | 13.220 | 73.42 | 84.70 | 88.52 | -518.095 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.467 | 8.099 | 13.018 | 83.86 | 74.80 | 84.96 | -519.080 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.979 | 8.191 | 13.041 | 106.26 | 93.90 | 90.48 | -64270.496 kJ/mol | 5.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.153 | 8.364 | 13.170 | 73.43 | 85.25 | 88.41 | -518.054 eV | 0.21% | 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.