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) | 5.878 | 9.149 | 10.274 | 90.00 | 93.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.739 | 9.043 | 9.905 | 90.00 | 94.18 | 90.00 | -367.091 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 5.729 | 8.938 | 10.287 | 90.00 | 90.89 | 90.00 | -57539.240 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 5.887 | 9.171 | 10.325 | 90.00 | 94.02 | 90.00 | -365.159 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.772 | 9.064 | 9.828 | 90.00 | 93.43 | 90.00 | -367.083 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.807 | 8.896 | 10.061 | 90.00 | 90.57 | 90.00 | -57539.274 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.184 | 9.203 | 10.330 | 90.00 | 90.58 | 90.00 | -364.958 eV | 1.37% | 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.