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) | 17.093 | 9.926 | 9.336 | 90.00 | 103.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.131 | 9.976 | 9.392 | 90.00 | 102.24 | 90.00 | -1072.513 eV | 0.30% | Download CIF |
| MACE-OFF | P21/c (14) | 16.869 | 9.818 | 9.210 | 90.00 | 102.96 | 90.00 | -118286.159 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 17.090 | 9.927 | 9.337 | 90.00 | 103.06 | 90.00 | -1070.722 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.051 | 9.857 | 9.522 | 90.00 | 99.67 | 90.00 | -1072.456 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.809 | 9.730 | 9.219 | 90.00 | 103.39 | 90.00 | -118286.145 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.010 | 9.864 | 9.448 | 90.00 | 102.77 | 90.00 | -1070.700 eV | 0.41% | 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.