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 | P212121 (19) | 7.297 | 16.243 | 16.359 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.236 | 15.749 | 16.219 | 90.00 | 90.00 | 90.00 | -1248.087 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 7.111 | 15.620 | 16.119 | 90.00 | 90.00 | 90.00 | -125089.263 kJ/mol | 1.31% | Download CIF |
| UMA Best | P212121 (19) | 7.185 | 16.223 | 16.377 | 90.00 | 90.00 | 90.00 | -1244.744 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.287 | 15.731 | 16.123 | 90.00 | 90.00 | 90.00 | -1248.046 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.271 | 15.456 | 16.002 | 90.00 | 90.00 | 90.00 | -125089.270 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.279 | 15.986 | 16.230 | 90.00 | 90.00 | 90.00 | -1244.747 eV | 0.44% | 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.