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) | 8.123 | 8.271 | 13.834 | 91.52 | 102.59 | 110.11 | - | - | Download CIF |
| MACE | P-1 (2) | 8.064 | 8.163 | 14.135 | 90.40 | 102.95 | 107.56 | -587.598 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 7.889 | 7.955 | 13.996 | 103.10 | 91.22 | 111.08 | -65386.273 kJ/mol | 3.53% | Download CIF |
| UMA Best | P-1 (2) | 8.105 | 8.213 | 13.876 | 91.46 | 102.93 | 109.58 | -587.356 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.666 | 8.254 | 14.961 | 85.03 | 75.26 | 71.06 | -587.657 eV | 9.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.852 | 7.873 | 14.349 | 75.99 | 89.90 | 68.42 | -65386.259 kJ/mol | 8.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.944 | 8.071 | 14.485 | 89.29 | 76.02 | 69.60 | -587.323 eV | 7.97% | 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.