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 | P2/c (13) | 15.976 | 5.287 | 16.363 | 90.00 | 101.79 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 14.842 | 5.257 | 15.786 | 90.00 | 106.59 | 90.00 | -884.367 eV | 2.31% | Download CIF |
| MACE-OFF | P2/c (13) | 15.052 | 5.157 | 15.660 | 90.00 | 107.53 | 90.00 | -125863.618 kJ/mol | 2.62% | Download CIF |
| UMA Best | P2/c (13) | 16.105 | 5.320 | 16.433 | 90.00 | 102.02 | 90.00 | -872.544 eV | 0.33% | Download CIF |
| GAFF+MACE | P2/c (13) | 15.119 | 5.403 | 15.931 | 90.00 | 105.18 | 90.00 | -884.176 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 15.197 | 5.267 | 15.608 | 90.00 | 107.58 | 90.00 | -125863.271 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P2/c (13) | 16.187 | 5.365 | 16.354 | 90.00 | 102.14 | 90.00 | -872.489 eV | 0.51% | 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.