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) | 10.141 | 7.574 | 21.551 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.415 | 7.320 | 22.328 | 90.00 | 102.46 | 90.00 | -1114.910 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 10.077 | 7.297 | 21.268 | 90.00 | 103.59 | 90.00 | -112511.558 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 10.148 | 7.574 | 21.564 | 90.00 | 102.59 | 90.00 | -1111.046 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.414 | 7.872 | 19.256 | 90.00 | 101.58 | 90.00 | -1114.262 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.341 | 7.801 | 19.334 | 90.00 | 102.00 | 90.00 | -112511.413 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.433 | 7.943 | 19.596 | 90.00 | 101.67 | 90.00 | -1110.870 eV | 2.89% | 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.