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 (4) | 8.454 | 43.833 | 9.895 | 90.00 | 114.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.332 | 42.723 | 9.706 | 90.00 | 115.12 | 90.00 | -1953.629 eV | 1.01% | Download CIF |
| MACE-OFF | P21 (4) | 8.032 | 42.424 | 9.678 | 90.00 | 114.40 | 90.00 | -228806.503 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21 (4) | 8.374 | 43.722 | 9.885 | 90.00 | 114.58 | 90.00 | -1950.080 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 8.515 | 41.585 | 9.325 | 90.00 | 115.18 | 90.00 | -1954.478 eV | 1.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.064 | 42.494 | 9.658 | 90.00 | 114.66 | 90.00 | -228806.557 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 8.276 | 43.271 | 9.837 | 90.00 | 114.60 | 90.00 | -1950.362 eV | 0.68% | 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.