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) | 10.852 | 12.071 | 10.263 | 90.00 | 93.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.295 | 11.218 | 9.193 | 90.00 | 95.61 | 90.00 | -905.063 eV | 5.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.580 | 11.926 | 9.958 | 90.00 | 93.11 | 90.00 | -113639.119 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 10.857 | 12.075 | 10.268 | 90.00 | 93.24 | 90.00 | -903.749 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.300 | 11.223 | 9.184 | 90.00 | 95.62 | 90.00 | -905.063 eV | 5.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.872 | 12.064 | 9.512 | 90.00 | 93.02 | 90.00 | -113639.142 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.256 | 12.080 | 9.775 | 90.00 | 92.33 | 90.00 | -903.734 eV | 1.51% | 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.