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) | 4.011 | 21.070 | 11.048 | 90.00 | 104.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.914 | 20.915 | 10.794 | 90.00 | 103.88 | 90.00 | -601.154 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.961 | 20.621 | 10.884 | 90.00 | 103.84 | 90.00 | -76227.651 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 4.033 | 21.094 | 11.079 | 90.00 | 104.91 | 90.00 | -600.866 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.866 | 20.789 | 11.034 | 90.00 | 107.58 | 90.00 | -601.126 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.996 | 20.637 | 11.010 | 90.00 | 109.87 | 90.00 | -76227.560 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.145 | 20.840 | 11.245 | 90.00 | 109.97 | 90.00 | -600.778 eV | 1.52% | 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.