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) | 7.849 | 9.602 | 20.849 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.830 | 9.360 | 20.485 | 90.00 | 90.00 | 90.00 | -1050.326 eV | 0.75% | Download CIF |
| MACE-OFF | P212121 (19) | 7.703 | 9.510 | 20.290 | 90.00 | 90.00 | 90.00 | -110514.515 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 7.828 | 9.581 | 20.783 | 90.00 | 90.00 | 90.00 | -1044.834 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.949 | 9.292 | 20.192 | 90.00 | 90.00 | 90.00 | -1050.366 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.658 | 9.461 | 20.349 | 90.00 | 90.00 | 90.00 | -110514.513 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.783 | 9.524 | 20.737 | 90.00 | 90.00 | 90.00 | -1044.815 eV | 0.37% | 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.