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 | C2/c (15) | 15.007 | 10.891 | 16.137 | 90.00 | 114.28 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.941 | 10.715 | 15.982 | 90.00 | 114.44 | 90.00 | -1593.398 eV | 0.52% | Download CIF |
| MACE-OFF | C2/c (15) | 14.228 | 10.603 | 15.980 | 90.00 | 112.80 | 90.00 | -181664.231 kJ/mol | 1.60% | Download CIF |
| UMA Best | C2/c (15) | 14.917 | 10.887 | 15.954 | 90.00 | 114.80 | 90.00 | -1587.763 eV | 0.34% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.043 | 10.665 | 15.976 | 90.00 | 115.80 | 90.00 | -1593.438 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 13.595 | 10.763 | 15.976 | 90.00 | 111.63 | 90.00 | -181664.158 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 14.733 | 10.837 | 15.979 | 90.00 | 114.92 | 90.00 | -1587.782 eV | 0.61% | 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.