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) | 43.062 | 6.877 | 11.979 | 90.00 | 101.06 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 41.490 | 6.977 | 11.754 | 90.00 | 97.58 | 90.00 | -2428.592 eV | 1.49% | Download CIF |
| MACE-OFF | C2/c (15) | 42.578 | 6.747 | 11.872 | 90.00 | 101.51 | 90.00 | -297811.869 kJ/mol | 0.69% | Download CIF |
| UMA Best | C2/c (15) | 42.958 | 6.937 | 11.993 | 90.00 | 101.34 | 90.00 | -2416.624 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 41.451 | 6.984 | 11.755 | 90.00 | 97.58 | 90.00 | -2428.588 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 42.489 | 6.738 | 11.900 | 90.00 | 99.85 | 90.00 | -297811.734 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.744 | 6.979 | 12.069 | 90.00 | 101.02 | 90.00 | -2416.166 eV | 0.50% | 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.