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) | 6.512 | 8.546 | 20.072 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.701 | 8.553 | 19.387 | 90.00 | 90.00 | 90.00 | -742.682 eV | 2.66% | Download CIF |
| MACE-OFF | P212121 (19) | 6.411 | 8.975 | 18.756 | 90.00 | 90.00 | 90.00 | -119063.607 kJ/mol | 2.19% | Download CIF |
| UMA Best | P212121 (19) | 6.511 | 8.577 | 20.103 | 90.00 | 90.00 | 90.00 | -739.822 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.683 | 8.524 | 21.367 | 90.00 | 90.00 | 90.00 | -741.877 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.621 | 8.712 | 22.348 | 90.00 | 90.00 | 90.00 | -119063.072 kJ/mol | 4.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.020 | 8.739 | 21.825 | 90.00 | 90.00 | 90.00 | -739.482 eV | 3.09% | 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.