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) | 9.715 | 11.007 | 30.585 | 90.00 | 96.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.591 | 10.932 | 29.979 | 90.00 | 96.22 | 90.00 | -2139.334 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 9.565 | 10.886 | 30.064 | 90.00 | 96.58 | 90.00 | -245504.228 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 9.715 | 11.009 | 30.591 | 90.00 | 96.61 | 90.00 | -2127.693 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.450 | 10.874 | 30.031 | 90.00 | 95.16 | 90.00 | -2139.657 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.486 | 10.784 | 30.219 | 90.00 | 95.47 | 90.00 | -245504.220 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.650 | 10.651 | 30.954 | 90.00 | 94.54 | 90.00 | -2127.411 eV | 1.04% | 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.