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) | 27.891 | 10.019 | 11.834 | 90.00 | 105.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.808 | 9.784 | 11.442 | 90.00 | 104.73 | 90.00 | -2162.722 eV | 1.61% | Download CIF |
| MACE-OFF | C2/c (15) | 26.862 | 9.717 | 11.485 | 90.00 | 104.98 | 90.00 | -207297.543 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 27.687 | 10.007 | 11.736 | 90.00 | 104.71 | 90.00 | -2159.312 eV | 0.31% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.596 | 9.789 | 11.400 | 90.00 | 104.70 | 90.00 | -2162.963 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.495 | 9.913 | 11.459 | 90.00 | 103.98 | 90.00 | -207297.258 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.319 | 10.070 | 11.719 | 90.00 | 104.30 | 90.00 | -2159.297 eV | 0.65% | 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.