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) | 11.595 | 7.823 | 33.354 | 90.00 | 97.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.900 | 7.769 | 31.873 | 90.00 | 99.38 | 90.00 | -2014.223 eV | 1.51% | Download CIF |
| MACE-OFF | C2/c (15) | 11.372 | 7.711 | 32.597 | 90.00 | 96.30 | 90.00 | -219976.454 kJ/mol | 1.01% | Download CIF |
| UMA Best | C2/c (15) | 11.596 | 7.824 | 33.362 | 90.00 | 97.06 | 90.00 | -2004.719 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 10.527 | 9.336 | 30.879 | 90.00 | 92.34 | 90.00 | -2011.319 eV | 6.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 10.331 | 8.819 | 32.048 | 90.00 | 96.29 | 90.00 | -219975.329 kJ/mol | 4.66% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.566 | 9.368 | 32.394 | 90.00 | 96.37 | 90.00 | -2003.836 eV | 5.32% | 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.