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) | 9.601 | 9.936 | 10.035 | 95.53 | 96.75 | 110.31 | - | - | Download CIF |
| MACE | P-1 (2) | 9.300 | 9.384 | 9.734 | 96.83 | 95.94 | 108.94 | -555.470 eV | 2.27% | Download CIF |
| MACE-OFF | P-1 (2) | 9.311 | 9.347 | 9.960 | 97.06 | 96.07 | 107.79 | -68420.751 kJ/mol | 2.05% | Download CIF |
| UMA Best | P-1 (2) | 9.588 | 9.874 | 9.997 | 95.65 | 96.87 | 110.38 | -553.174 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.241 | 9.259 | 9.829 | 97.56 | 95.93 | 108.00 | -555.476 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.272 | 9.317 | 9.956 | 95.84 | 96.23 | 107.70 | -68420.746 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.446 | 9.786 | 9.956 | 97.46 | 97.17 | 110.13 | -553.102 eV | 0.88% | 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.