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 | P212121 (19) | 5.246 | 9.000 | 39.319 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.219 | 8.961 | 39.234 | 90.00 | 90.00 | 90.00 | -1263.248 eV | 0.19% | Download CIF |
| MACE-OFF | P212121 (19) | 5.070 | 8.695 | 39.045 | 90.00 | 90.00 | 90.00 | -145565.956 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 5.247 | 9.003 | 39.343 | 90.00 | 90.00 | 90.00 | -1260.329 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.128 | 8.670 | 39.651 | 90.00 | 90.00 | 90.00 | -1263.291 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.075 | 8.625 | 39.620 | 90.00 | 90.00 | 90.00 | -145565.933 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.219 | 8.936 | 39.746 | 90.00 | 90.00 | 90.00 | -1260.318 eV | 0.38% | 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.