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) | 5.645 | 13.486 | 14.616 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.538 | 12.802 | 14.249 | 90.00 | 90.00 | 90.00 | -707.337 eV | 1.58% | Download CIF |
| MACE-OFF | P212121 (19) | 5.550 | 12.968 | 14.638 | 90.00 | 90.00 | 90.00 | -108574.879 kJ/mol | 0.95% | Download CIF |
| UMA Best | P212121 (19) | 5.618 | 13.456 | 14.644 | 90.00 | 90.00 | 90.00 | -704.134 eV | 0.15% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.530 | 13.183 | 14.496 | 90.00 | 90.00 | 90.00 | -706.479 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.448 | 13.805 | 14.171 | 90.00 | 90.00 | 90.00 | -108574.637 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.483 | 14.250 | 14.641 | 90.00 | 90.00 | 90.00 | -703.743 eV | 1.45% | 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.