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) | 32.624 | 4.902 | 19.437 | 90.00 | 115.74 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.518 | 5.134 | 19.729 | 90.00 | 120.54 | 90.00 | -1871.185 eV | 1.54% | Download CIF |
| MACE-OFF | C2/c (15) | 31.974 | 4.954 | 19.010 | 90.00 | 116.94 | 90.00 | -227538.925 kJ/mol | 0.99% | Download CIF |
| UMA Best | C2/c (15) | 32.566 | 4.948 | 19.546 | 90.00 | 115.03 | 90.00 | -1867.069 eV | 0.34% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.026 | 4.568 | 19.904 | 90.00 | 110.48 | 90.00 | -1870.561 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.547 | 4.427 | 19.345 | 90.00 | 110.40 | 90.00 | -227538.896 kJ/mol | 2.23% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.526 | 4.863 | 19.473 | 90.00 | 114.11 | 90.00 | -1867.043 eV | 0.37% | 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.