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) | 19.946 | 13.024 | 18.084 | 90.00 | 120.95 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.700 | 12.591 | 18.356 | 90.00 | 122.92 | 90.00 | -2746.034 eV | 1.62% | Download CIF |
| MACE-OFF | C2/c (15) | 19.808 | 12.816 | 18.215 | 90.00 | 121.79 | 90.00 | -283346.785 kJ/mol | 0.58% | Download CIF |
| UMA | C2/c (15) | 20.118 | 13.058 | 18.514 | 90.00 | 122.89 | 90.00 | -2741.715 eV | 0.76% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.978 | 12.422 | 18.199 | 90.00 | 123.00 | 90.00 | -2746.434 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.731 | 12.795 | 18.162 | 90.00 | 122.03 | 90.00 | -283346.825 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 20.085 | 13.101 | 18.193 | 90.00 | 121.62 | 90.00 | -2741.670 eV | 0.38% | 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.