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) | 5.303 | 20.210 | 6.868 | 90.00 | 128.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.236 | 20.038 | 6.847 | 90.00 | 129.57 | 90.00 | -414.659 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 5.299 | 20.002 | 6.560 | 90.00 | 127.96 | 90.00 | -65296.724 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 5.287 | 20.115 | 6.853 | 90.00 | 128.84 | 90.00 | -414.693 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.258 | 20.002 | 6.859 | 90.00 | 129.77 | 90.00 | -414.649 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.237 | 20.006 | 6.559 | 90.00 | 127.07 | 90.00 | -65296.707 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.194 | 20.024 | 6.887 | 90.00 | 127.61 | 90.00 | -414.681 eV | 0.64% | 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.