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 | P-1 (2) | 8.253 | 13.604 | 14.255 | 87.54 | 77.29 | 79.18 | - | - | Download CIF |
| MACE | P-1 (2) | 8.300 | 13.218 | 14.179 | 85.32 | 76.14 | 79.39 | -1037.548 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 8.055 | 13.481 | 13.978 | 87.72 | 78.56 | 78.93 | -110245.437 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 8.201 | 13.572 | 14.219 | 87.49 | 77.75 | 78.93 | -1035.139 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.288 | 13.258 | 14.114 | 85.34 | 76.64 | 79.05 | -1037.544 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.052 | 13.428 | 13.918 | 88.24 | 77.81 | 78.21 | -110245.426 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.196 | 13.547 | 14.191 | 87.48 | 77.29 | 79.09 | -1035.121 eV | 0.27% | 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.