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 | P21/c (14) | 7.217 | 18.811 | 9.205 | 90.00 | 114.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.854 | 18.913 | 8.808 | 90.00 | 114.55 | 90.00 | -770.068 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.177 | 18.597 | 9.089 | 90.00 | 115.46 | 90.00 | -97042.201 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 7.220 | 18.817 | 9.212 | 90.00 | 114.66 | 90.00 | -765.265 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.832 | 18.896 | 8.804 | 90.00 | 114.03 | 90.00 | -770.066 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.094 | 18.684 | 9.038 | 90.00 | 114.68 | 90.00 | -97042.202 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.152 | 18.906 | 9.201 | 90.00 | 113.44 | 90.00 | -765.266 eV | 0.36% | 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.