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) | 7.010 | 15.885 | 14.982 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.123 | 15.954 | 14.001 | 90.00 | 90.00 | 90.00 | -1064.453 eV | 1.43% | Download CIF |
| MACE-OFF | Pbca (61) | 6.985 | 16.032 | 14.983 | 90.00 | 90.00 | 90.00 | -144795.090 kJ/mol | 0.22% | Download CIF |
| UMA Best | Pbca (61) | 7.011 | 15.893 | 14.989 | 90.00 | 90.00 | 90.00 | -1059.427 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.274 | 14.337 | 15.408 | 90.00 | 90.00 | 90.00 | -1063.474 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.102 | 14.666 | 16.484 | 90.00 | 90.00 | 90.00 | -144794.484 kJ/mol | 3.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.175 | 14.873 | 16.508 | 90.00 | 90.00 | 90.00 | -1058.769 eV | 3.15% | 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.