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) | 6.992 | 28.384 | 8.200 | 90.00 | 91.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.955 | 28.507 | 7.912 | 90.00 | 96.21 | 90.00 | -1103.211 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 6.824 | 28.498 | 8.077 | 90.00 | 90.04 | 90.00 | -140885.554 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 6.992 | 28.412 | 8.203 | 90.00 | 91.32 | 90.00 | -1098.654 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.093 | 28.038 | 7.990 | 90.00 | 96.91 | 90.00 | -1102.922 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.108 | 27.414 | 8.055 | 90.00 | 90.08 | 90.00 | -140885.263 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.447 | 27.488 | 8.176 | 90.00 | 90.98 | 90.00 | -1098.033 eV | 1.69% | 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.