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) | 8.739 | 15.705 | 20.271 | 90.00 | 101.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.087 | 15.108 | 20.218 | 90.00 | 102.46 | 90.00 | -1863.818 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 8.514 | 15.839 | 19.591 | 90.00 | 101.32 | 90.00 | -207665.042 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 8.736 | 15.688 | 20.261 | 90.00 | 101.84 | 90.00 | -1858.174 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.666 | 15.470 | 20.550 | 90.00 | 100.63 | 90.00 | -1863.553 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.311 | 15.827 | 19.994 | 90.00 | 100.66 | 90.00 | -207664.859 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.584 | 15.767 | 20.438 | 90.00 | 101.05 | 90.00 | -1857.760 eV | 0.57% | 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.