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) | 9.554 | 9.709 | 10.031 | 103.25 | 92.28 | 116.33 | - | - | Download CIF |
| MACE | P-1 (2) | 9.523 | 9.653 | 10.028 | 104.03 | 91.70 | 116.55 | -542.201 eV | 0.30% | Download CIF |
| MACE-OFF | P-1 (2) | 9.446 | 9.559 | 9.936 | 103.28 | 91.96 | 116.57 | -61365.944 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 9.556 | 9.713 | 10.040 | 103.24 | 92.30 | 116.34 | -540.547 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.524 | 9.652 | 10.032 | 104.11 | 91.54 | 117.17 | -542.198 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.283 | 9.562 | 10.044 | 103.12 | 91.68 | 117.35 | -61365.913 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.473 | 9.784 | 10.179 | 103.56 | 92.53 | 117.64 | -540.501 eV | 0.69% | 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.