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) | 6.215 | 9.431 | 23.531 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.256 | 9.227 | 22.956 | 90.00 | 90.00 | 90.00 | -854.471 eV | 0.88% | Download CIF |
| MACE-OFF Best | P212121 (19) | 6.212 | 9.228 | 23.399 | 90.00 | 90.00 | 90.00 | -146945.296 kJ/mol | 0.46% | Download CIF |
| UMA | P212121 (19) | 6.312 | 9.698 | 23.727 | 90.00 | 90.00 | 90.00 | -849.082 eV | 0.87% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.471 | 9.332 | 21.730 | 90.00 | 90.00 | 90.00 | -854.149 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.295 | 9.176 | 23.383 | 90.00 | 90.00 | 90.00 | -146945.268 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.698 | 9.637 | 22.651 | 90.00 | 90.00 | 90.00 | -848.773 eV | 2.28% | 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.