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) | 11.341 | 7.075 | 18.950 | 90.00 | 125.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.038 | 6.922 | 18.289 | 90.00 | 123.93 | 90.00 | -828.364 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 11.163 | 7.020 | 18.639 | 90.00 | 124.96 | 90.00 | -95399.125 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 11.362 | 7.105 | 18.956 | 90.00 | 125.36 | 90.00 | -825.136 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.157 | 6.864 | 18.361 | 90.00 | 125.33 | 90.00 | -828.355 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.315 | 6.967 | 18.514 | 90.00 | 126.35 | 90.00 | -95399.105 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.740 | 7.060 | 18.984 | 90.00 | 127.87 | 90.00 | -824.938 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.