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/c (15) | 17.485 | 23.214 | 13.752 | 90.00 | 90.44 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.118 | 22.584 | 13.481 | 90.00 | 90.88 | 90.00 | -3142.712 eV | 1.17% | Download CIF |
| MACE-OFF Best | C2/c (15) | 17.471 | 23.252 | 13.762 | 90.00 | 90.49 | 90.00 | -341365.173 kJ/mol | 0.06% | Download CIF |
| UMA | C2/c (15) | 17.100 | 23.530 | 13.584 | 90.00 | 92.47 | 90.00 | -3124.980 eV | 0.99% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.318 | 23.298 | 13.600 | 90.00 | 90.84 | 90.00 | -3142.637 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.485 | 23.736 | 13.624 | 90.00 | 92.14 | 90.00 | -341368.125 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.644 | 23.770 | 13.684 | 90.00 | 92.14 | 90.00 | -3124.784 eV | 1.44% | 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.