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) | 38.439 | 10.711 | 6.878 | 90.00 | 92.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 36.806 | 10.529 | 7.024 | 90.00 | 90.48 | 90.00 | -2054.278 eV | 1.51% | Download CIF |
| MACE-OFF | C2/c (15) | 38.272 | 10.627 | 6.733 | 90.00 | 93.47 | 90.00 | -236423.389 kJ/mol | 0.67% | Download CIF |
| UMA Best | C2/c (15) | 38.441 | 10.715 | 6.879 | 90.00 | 92.24 | 90.00 | -2043.383 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.962 | 10.862 | 7.136 | 90.00 | 94.88 | 90.00 | -2053.938 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 36.626 | 11.042 | 6.733 | 90.00 | 98.06 | 90.00 | -236424.056 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 37.778 | 10.749 | 7.007 | 90.00 | 91.35 | 90.00 | -2043.110 eV | 0.74% | 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.