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) | 7.455 | 31.484 | 12.988 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.299 | 31.208 | 12.729 | 90.00 | 90.00 | 90.00 | -1980.956 eV | 0.83% | Download CIF |
| MACE-OFF | Pbca (61) | 7.189 | 30.977 | 12.817 | 90.00 | 90.00 | 90.00 | -232349.420 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbca (61) | 7.455 | 31.493 | 12.992 | 90.00 | 90.00 | 90.00 | -1977.105 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.026 | 31.000 | 13.391 | 90.00 | 90.00 | 90.00 | -1980.481 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.029 | 30.856 | 13.124 | 90.00 | 90.00 | 90.00 | -232349.342 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.446 | 31.020 | 12.900 | 90.00 | 90.00 | 90.00 | -1976.960 eV | 0.38% | 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.