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) | 9.696 | 7.290 | 16.652 | 90.00 | 113.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.695 | 7.079 | 16.380 | 90.00 | 113.46 | 90.00 | -706.276 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.707 | 7.078 | 16.039 | 90.00 | 114.32 | 90.00 | -90617.411 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.703 | 7.285 | 16.640 | 90.00 | 113.63 | 90.00 | -704.325 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.698 | 6.873 | 16.446 | 90.00 | 111.97 | 90.00 | -706.289 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.615 | 6.993 | 15.939 | 90.00 | 112.74 | 90.00 | -90617.402 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.715 | 6.991 | 16.944 | 90.00 | 112.53 | 90.00 | -704.220 eV | 1.09% | 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.