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) | 9.477 | 14.071 | 11.224 | 90.00 | 121.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.459 | 13.689 | 10.921 | 90.00 | 122.32 | 90.00 | -833.204 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 9.033 | 14.177 | 10.836 | 90.00 | 120.04 | 90.00 | -111252.618 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 9.486 | 14.095 | 11.201 | 90.00 | 121.54 | 90.00 | -828.634 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.361 | 12.789 | 11.736 | 90.00 | 121.34 | 90.00 | -833.502 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.990 | 12.967 | 11.445 | 90.00 | 124.64 | 90.00 | -111252.263 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.116 | 12.950 | 11.750 | 90.00 | 123.40 | 90.00 | -828.409 eV | 3.38% | 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.