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 | Pbca (61) | 7.211 | 30.732 | 21.367 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.126 | 30.312 | 21.072 | 90.00 | 90.00 | 90.00 | -3270.214 eV | 0.65% | Download CIF |
| MACE-OFF | Pbca (61) | 7.105 | 30.430 | 21.256 | 90.00 | 90.00 | 90.00 | -372412.009 kJ/mol | 0.50% | Download CIF |
| UMA Best | Pbca (61) | 7.212 | 30.733 | 21.372 | 90.00 | 90.00 | 90.00 | -3263.515 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.969 | 30.410 | 21.157 | 90.00 | 90.00 | 90.00 | -3270.103 eV | 0.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.032 | 30.567 | 21.151 | 90.00 | 90.00 | 90.00 | -372412.216 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.109 | 30.847 | 21.391 | 90.00 | 90.00 | 90.00 | -3263.414 eV | 0.32% | 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.