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) | 4.895 | 12.934 | 13.365 | 90.00 | 93.60 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.851 | 12.510 | 13.473 | 90.00 | 97.42 | 90.00 | -539.343 eV | 1.19% | Download CIF |
| MACE-OFF | P21 (4) | 4.886 | 11.883 | 13.422 | 90.00 | 93.10 | 90.00 | -69306.679 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21 (4) | 4.902 | 12.771 | 13.389 | 90.00 | 93.58 | 90.00 | -538.094 eV | 0.27% | Download CIF |
| GAFF+MACE | P21 (4) | 4.903 | 12.266 | 13.569 | 90.00 | 98.10 | 90.00 | -539.349 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.904 | 11.845 | 13.592 | 90.00 | 93.79 | 90.00 | -69306.672 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 5.007 | 12.238 | 13.600 | 90.00 | 94.17 | 90.00 | -538.096 eV | 1.62% | 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.