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) | 6.995 | 8.766 | 10.623 | 101.66 | 98.59 | 91.32 | - | - | Download CIF |
| MACE | P-1 (2) | 6.820 | 8.776 | 10.596 | 102.43 | 98.35 | 91.42 | -431.524 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 6.890 | 8.697 | 10.406 | 101.13 | 98.82 | 91.59 | -52942.379 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 6.996 | 8.771 | 10.631 | 101.67 | 98.60 | 91.35 | -428.951 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.753 | 8.920 | 10.598 | 102.78 | 98.52 | 92.28 | -431.515 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.833 | 8.830 | 10.233 | 100.15 | 98.31 | 92.46 | -52942.373 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.880 | 8.912 | 10.706 | 101.99 | 97.79 | 93.31 | -428.839 eV | 0.97% | 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.