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) | 11.243 | 10.526 | 26.029 | 90.00 | 96.22 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.412 | 10.374 | 26.351 | 90.00 | 99.01 | 90.00 | -2046.715 eV | 0.95% | Download CIF |
| MACE-OFF | C2/c (15) | 11.035 | 10.443 | 24.961 | 90.00 | 94.28 | 90.00 | -251632.359 kJ/mol | 1.30% | Download CIF |
| UMA Best | C2/c (15) | 11.031 | 10.509 | 25.993 | 90.00 | 95.49 | 90.00 | -2039.707 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.928 | 11.218 | 25.538 | 90.00 | 98.67 | 90.00 | -2047.424 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.028 | 10.444 | 24.962 | 90.00 | 94.23 | 90.00 | -251632.358 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.177 | 10.390 | 25.771 | 90.00 | 96.63 | 90.00 | -2039.597 eV | 0.52% | 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.