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 | C2 (5) | 20.540 | 7.979 | 14.115 | 90.00 | 105.38 | 90.00 | - | - | Download CIF |
| MACE Best | C2 (5) | 20.531 | 7.933 | 14.125 | 90.00 | 105.61 | 90.00 | -1558.051 eV | 0.14% | Download CIF |
| MACE-OFF | C2 (5) | 20.252 | 7.903 | 13.867 | 90.00 | 104.79 | 90.00 | -176628.527 kJ/mol | 0.74% | Download CIF |
| UMA | C2 (5) | 20.684 | 8.024 | 14.178 | 90.00 | 104.87 | 90.00 | -1551.800 eV | 0.33% | Download CIF |
| GAFF+MACE | C2 (5) | 20.767 | 7.769 | 14.194 | 90.00 | 106.51 | 90.00 | -1558.076 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.790 | 7.742 | 13.809 | 90.00 | 105.30 | 90.00 | -176628.533 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2 (5) | 20.876 | 7.965 | 14.197 | 90.00 | 105.13 | 90.00 | -1551.642 eV | 0.42% | 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.