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) | 7.319 | 9.802 | 6.754 | 90.00 | 115.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.284 | 9.713 | 7.259 | 90.00 | 119.65 | 90.00 | -298.493 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 7.182 | 9.932 | 6.614 | 90.00 | 114.94 | 90.00 | -46918.695 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 7.312 | 9.790 | 6.786 | 90.00 | 115.73 | 90.00 | -298.297 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.305 | 9.608 | 6.899 | 90.00 | 112.65 | 90.00 | -298.474 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.118 | 9.890 | 6.230 | 90.00 | 106.30 | 90.00 | -46918.746 kJ/mol | 2.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.300 | 9.754 | 6.507 | 90.00 | 108.84 | 90.00 | -298.208 eV | 1.37% | 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.