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 | Pccn (56) | 8.597 | 12.479 | 9.248 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 8.600 | 12.456 | 8.809 | 90.00 | 90.00 | 90.00 | -680.908 eV | 0.83% | Download CIF |
| MACE-OFF | Pccn (56) | 8.446 | 12.195 | 9.118 | 90.00 | 90.00 | 90.00 | -98272.461 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pccn (56) | 8.666 | 12.619 | 9.210 | 90.00 | 90.00 | 90.00 | -677.849 eV | 0.39% | Download CIF |
| GAFF+MACE | Pccn (56) | 8.346 | 12.852 | 8.890 | 90.00 | 90.00 | 90.00 | -680.761 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 8.241 | 12.332 | 9.158 | 90.00 | 90.00 | 90.00 | -98272.319 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pccn (56) | 8.539 | 12.820 | 9.208 | 90.00 | 90.00 | 90.00 | -677.795 eV | 0.64% | 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.