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) | 5.886 | 8.402 | 8.923 | 116.80 | 104.04 | 92.53 | - | - | Download CIF |
| MACE | P-1 (2) | 5.731 | 8.316 | 8.702 | 118.20 | 102.67 | 91.89 | -261.102 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 5.812 | 8.273 | 8.838 | 116.68 | 103.90 | 91.97 | -31017.406 kJ/mol | 0.70% | Download CIF |
| UMA Best | P-1 (2) | 5.826 | 8.326 | 8.903 | 117.02 | 103.90 | 92.09 | -259.653 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.510 | 8.663 | 8.724 | 118.89 | 101.85 | 90.78 | -261.098 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.366 | 8.584 | 8.864 | 64.39 | 74.67 | 88.71 | -31017.380 kJ/mol | 9.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.561 | 8.619 | 8.964 | 63.33 | 75.32 | 89.82 | -259.639 eV | 9.29% | 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.