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) | 7.850 | 10.786 | 14.788 | 109.56 | 91.90 | 111.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.865 | 10.700 | 14.759 | 109.93 | 92.17 | 110.81 | -720.495 eV | 0.30% | Download CIF |
| MACE-OFF | P-1 (2) | 7.558 | 10.726 | 14.094 | 69.46 | 88.38 | 70.08 | -70691.688 kJ/mol | 9.35% | Download CIF |
| UMA Best | P-1 (2) | 7.852 | 10.793 | 14.796 | 109.56 | 91.90 | 111.32 | -716.976 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.147 | 9.948 | 13.425 | 75.78 | 81.88 | 68.83 | -720.250 eV | 13.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.663 | 9.763 | 13.524 | 74.47 | 82.86 | 68.87 | -70691.461 kJ/mol | 12.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.842 | 9.835 | 13.874 | 75.16 | 81.76 | 69.00 | -716.852 eV | 12.65% | 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.