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 | P-1 (2) | 6.953 | 7.941 | 14.098 | 101.06 | 97.69 | 93.43 | - | - | Download CIF |
| MACE | P-1 (2) | 6.719 | 7.857 | 13.959 | 101.52 | 97.43 | 93.70 | -497.444 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 6.779 | 7.802 | 13.619 | 100.30 | 96.28 | 92.27 | -61257.328 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 6.951 | 7.948 | 14.104 | 101.07 | 97.71 | 93.46 | -495.311 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.679 | 7.912 | 13.533 | 98.70 | 96.48 | 93.91 | -497.419 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.791 | 7.814 | 13.313 | 97.66 | 96.18 | 91.66 | -61257.348 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.885 | 7.953 | 13.694 | 98.68 | 97.75 | 92.21 | -495.304 eV | 1.00% | 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.