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 | P-1 (2) | 8.076 | 8.218 | 10.116 | 76.22 | 69.36 | 85.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.001 | 8.088 | 9.991 | 76.44 | 69.37 | 86.34 | -391.103 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.684 | 8.065 | 9.691 | 74.47 | 70.02 | 85.78 | -41308.328 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 8.051 | 8.208 | 10.086 | 76.22 | 69.50 | 86.05 | -389.804 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.928 | 8.129 | 9.961 | 76.00 | 70.78 | 86.75 | -391.069 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.671 | 8.088 | 9.691 | 74.99 | 71.41 | 86.71 | -41308.293 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.849 | 8.229 | 9.938 | 76.21 | 71.34 | 86.88 | -389.802 eV | 1.06% | 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.