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) | 12.149 | 5.136 | 20.053 | 90.00 | 114.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.011 | 4.981 | 20.193 | 90.00 | 114.47 | 90.00 | -791.558 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 12.017 | 5.064 | 19.683 | 90.00 | 113.59 | 90.00 | -97165.674 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 12.178 | 5.147 | 20.097 | 90.00 | 114.24 | 90.00 | -789.818 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.980 | 4.906 | 20.548 | 90.00 | 114.08 | 90.00 | -791.585 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.024 | 5.087 | 19.344 | 90.00 | 113.13 | 90.00 | -97165.673 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.091 | 5.250 | 19.683 | 90.00 | 112.94 | 90.00 | -789.797 eV | 0.88% | 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.