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) | 9.116 | 42.326 | 14.008 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.926 | 40.754 | 13.538 | 90.00 | 90.00 | 90.00 | -3321.421 eV | 1.53% | Download CIF |
| MACE-OFF | Pbca (61) | 8.779 | 42.253 | 14.042 | 90.00 | 90.00 | 90.00 | -401889.989 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pbca (61) | 9.117 | 42.334 | 14.013 | 90.00 | 90.00 | 90.00 | -3303.937 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.940 | 41.066 | 13.492 | 90.00 | 90.00 | 90.00 | -3321.414 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.824 | 42.190 | 13.762 | 90.00 | 90.00 | 90.00 | -401889.424 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.107 | 42.471 | 13.954 | 90.00 | 90.00 | 90.00 | -3303.188 eV | 0.14% | 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.