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) | 7.595 | 7.007 | 15.075 | 90.00 | 115.94 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.595 | 7.007 | 15.075 | 90.00 | 115.94 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.402 | 7.034 | 14.608 | 90.00 | 112.64 | 90.00 | -71846.879 kJ/mol | 1.31% | Download CIF |
| UMA | P21/c (14) | 7.606 | 6.963 | 15.055 | 90.00 | 116.03 | 90.00 | -500.192 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.595 | 7.007 | 15.075 | 90.00 | 115.94 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.171 | 7.139 | 15.220 | 90.00 | 115.01 | 90.00 | -71846.673 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.640 | 7.032 | 15.718 | 90.00 | 118.07 | 90.00 | -500.057 eV | 1.07% | 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.