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 | C2/c (15) | 13.209 | 12.046 | 10.889 | 90.00 | 104.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.921 | 11.843 | 10.947 | 90.00 | 103.89 | 90.00 | -1060.721 eV | 0.77% | Download CIF |
| MACE-OFF | C2/c (15) | 12.708 | 11.966 | 10.804 | 90.00 | 104.51 | 90.00 | -151982.828 kJ/mol | 0.89% | Download CIF |
| UMA | C2/c (15) | 13.283 | 12.264 | 10.804 | 90.00 | 104.75 | 90.00 | -1058.998 eV | 0.56% | Download CIF |
| GAFF+MACE Best | C2/c (15) | 13.123 | 12.048 | 10.799 | 90.00 | 104.24 | 90.00 | -1060.679 eV | 0.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.818 | 12.115 | 10.737 | 90.00 | 105.00 | 90.00 | -151982.815 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.392 | 12.505 | 10.657 | 90.00 | 105.69 | 90.00 | -1058.852 eV | 1.35% | 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.