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) | 7.179 | 16.512 | 12.771 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.280 | 16.413 | 12.708 | 90.00 | 101.90 | 90.00 | -1004.981 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.083 | 15.835 | 12.654 | 90.00 | 103.40 | 90.00 | -115733.941 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 7.095 | 16.450 | 12.773 | 90.00 | 101.31 | 90.00 | -1003.623 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.679 | 17.165 | 12.371 | 90.00 | 114.69 | 90.00 | -1005.455 eV | 3.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.379 | 15.605 | 12.651 | 90.00 | 108.71 | 90.00 | -115733.931 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.612 | 15.928 | 12.770 | 90.00 | 108.54 | 90.00 | -1003.387 eV | 2.24% | 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.