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) | 18.896 | 15.095 | 22.537 | 90.00 | 103.39 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.704 | 15.029 | 22.118 | 90.00 | 103.86 | 90.00 | -4211.667 eV | 0.60% | Download CIF |
| MACE-OFF | C2/c (15) | 18.525 | 14.948 | 22.069 | 90.00 | 103.07 | 90.00 | -465749.201 kJ/mol | 0.86% | Download CIF |
| UMA Best | C2/c (15) | 18.897 | 15.096 | 22.537 | 90.00 | 103.39 | 90.00 | -4196.346 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.500 | 15.440 | 21.605 | 90.00 | 104.32 | 90.00 | -4212.588 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.625 | 14.733 | 22.027 | 90.00 | 103.03 | 90.00 | -465749.233 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.702 | 15.633 | 21.832 | 90.00 | 103.34 | 90.00 | -4196.032 eV | 1.29% | 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.