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) | 6.405 | 25.820 | 7.197 | 90.00 | 114.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.289 | 25.454 | 7.211 | 90.00 | 113.81 | 90.00 | -739.186 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 6.261 | 25.743 | 6.841 | 90.00 | 114.02 | 90.00 | -82928.389 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 6.411 | 25.840 | 7.200 | 90.00 | 114.16 | 90.00 | -735.993 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.873 | 25.795 | 7.050 | 90.00 | 90.43 | 90.00 | -738.963 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.811 | 25.945 | 6.799 | 90.00 | 90.57 | 90.00 | -82927.248 kJ/mol | 4.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.207 | 25.923 | 6.981 | 90.00 | 92.90 | 90.00 | -735.642 eV | 3.05% | 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.