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 | Pmna (53) | 23.021 | 5.188 | 8.747 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pmna (53) | 23.304 | 5.174 | 8.619 | 90.00 | 90.00 | 90.00 | -730.422 eV | 0.49% | Download CIF |
| MACE-OFF | Pmna (53) | 22.919 | 5.278 | 8.363 | 90.00 | 90.00 | 90.00 | -99052.043 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pmna (53) | 23.027 | 5.190 | 8.749 | 90.00 | 90.00 | 90.00 | -727.978 eV | 0.02% | Download CIF |
| GAFF+MACE | P2/c (13) | 8.483 | 5.244 | 22.613 | 90.00 | 100.10 | 90.00 | -730.532 eV | 38.06% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 8.364 | 5.301 | 23.273 | 90.00 | 104.21 | 90.00 | -99052.044 kJ/mol | 39.97% | Download CIF |
| GAFF+UMA | P2/c (13) | 8.568 | 5.321 | 23.516 | 90.00 | 104.83 | 90.00 | -727.943 eV | 40.40% | 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.