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) | 43.126 | 7.975 | 14.367 | 90.00 | 93.45 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 42.073 | 8.349 | 13.943 | 90.00 | 97.12 | 90.00 | -3344.771 eV | 2.02% | Download CIF |
| MACE-OFF | C2/c (15) | 42.529 | 7.937 | 14.181 | 90.00 | 92.75 | 90.00 | -373043.162 kJ/mol | 0.59% | Download CIF |
| UMA Best | C2/c (15) | 43.118 | 7.981 | 14.365 | 90.00 | 93.43 | 90.00 | -3332.188 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 42.084 | 8.321 | 13.867 | 90.00 | 94.81 | 90.00 | -3345.131 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 42.424 | 7.781 | 14.320 | 90.00 | 93.21 | 90.00 | -373043.206 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | C2/c (15) | 42.773 | 7.938 | 14.384 | 90.00 | 93.59 | 90.00 | -3331.572 eV | 0.25% | 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.