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) | 5.914 | 21.524 | 7.755 | 90.00 | 129.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.914 | 21.524 | 7.755 | 90.00 | 129.78 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 5.682 | 22.077 | 7.636 | 90.00 | 131.07 | 90.00 | -99231.770 kJ/mol | 1.46% | Download CIF |
| UMA | P21/c (14) | 6.026 | 22.137 | 8.005 | 90.00 | 130.09 | 90.00 | -440.203 eV | 1.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.914 | 21.524 | 7.755 | 90.00 | 129.78 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.715 | 21.850 | 7.707 | 90.00 | 130.33 | 90.00 | -99231.678 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.028 | 22.160 | 8.118 | 90.00 | 130.83 | 90.00 | -440.196 eV | 1.69% | 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.