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) | 9.875 | 9.865 | 15.634 | 90.00 | 116.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.479 | 9.885 | 14.935 | 90.00 | 117.81 | 90.00 | -860.881 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 9.422 | 10.021 | 13.999 | 90.00 | 113.61 | 90.00 | -103731.072 kJ/mol | 3.02% | Download CIF |
| UMA Best | P21/c (14) | 9.833 | 9.824 | 15.425 | 90.00 | 115.45 | 90.00 | -854.065 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.501 | 9.938 | 14.710 | 90.00 | 117.81 | 90.00 | -860.889 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.555 | 9.984 | 13.996 | 90.00 | 114.43 | 90.00 | -103731.010 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.892 | 9.988 | 14.870 | 90.00 | 115.52 | 90.00 | -853.962 eV | 1.12% | 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.