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 | P21/c (14) | 3.738 | 11.001 | 5.718 | 90.00 | 96.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.946 | 9.840 | 5.913 | 90.00 | 103.71 | 90.00 | -156.769 eV | 3.90% | Download CIF |
| MACE-OFF | P21/c (14) | 3.770 | 10.611 | 5.427 | 90.00 | 90.90 | 90.00 | -22582.894 kJ/mol | 2.13% | Download CIF |
| UMA Best | P21/c (14) | 3.693 | 11.039 | 5.694 | 90.00 | 96.81 | 90.00 | -156.600 eV | 0.33% | Download CIF |
| GAFF+MACE | P21 (4) | 3.762 | 10.701 | 5.577 | 90.00 | 92.91 | 90.00 | -156.493 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.635 | 10.901 | 5.506 | 90.00 | 90.69 | 90.00 | -22582.811 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21 (4) | 3.554 | 11.465 | 5.724 | 90.00 | 94.28 | 90.00 | -156.496 eV | 1.77% | 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.