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 | Pbcn (60) | 19.343 | 6.328 | 23.028 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 19.012 | 6.380 | 22.190 | 90.00 | 90.00 | 90.00 | -1836.026 eV | 1.03% | Download CIF |
| MACE-OFF | Pbcn (60) | 18.875 | 6.195 | 22.146 | 90.00 | 90.00 | 90.00 | -191410.888 kJ/mol | 1.39% | Download CIF |
| UMA Best | Pbcn (60) | 19.289 | 6.344 | 22.833 | 90.00 | 90.00 | 90.00 | -1833.112 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 25.925 | 15.667 | 6.821 | 90.00 | 90.12 | 90.00 | -1835.524 eV | 42.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 25.926 | 15.446 | 6.693 | 90.00 | 90.11 | 90.00 | -191409.414 kJ/mol | 41.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 26.190 | 15.886 | 6.703 | 90.00 | 90.13 | 90.00 | -1831.439 eV | 42.90% | 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.