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) | 13.754 | 9.527 | 18.681 | 90.00 | 102.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.443 | 9.399 | 18.281 | 90.00 | 101.21 | 90.00 | -1748.302 eV | 1.56% | Download CIF |
| MACE-OFF | P21 (4) | 13.736 | 9.285 | 18.540 | 90.00 | 102.42 | 90.00 | -129310.732 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 13.876 | 9.502 | 18.612 | 90.00 | 102.60 | 90.00 | -1744.055 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 14.407 | 9.438 | 18.345 | 90.00 | 102.21 | 90.00 | -1748.196 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.705 | 9.394 | 18.462 | 90.00 | 103.03 | 90.00 | -129311.260 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P21 (4) | 13.871 | 9.577 | 18.464 | 90.00 | 103.19 | 90.00 | -1744.536 eV | 0.46% | 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.