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 | P212121 (19) | 6.729 | 10.438 | 29.685 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.962 | 10.219 | 28.238 | 90.00 | 90.00 | 90.00 | -1373.507 eV | 1.74% | Download CIF |
| MACE-OFF | P212121 (19) | 6.435 | 10.136 | 28.933 | 90.00 | 90.00 | 90.00 | -145476.196 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 6.720 | 10.424 | 29.628 | 90.00 | 90.00 | 90.00 | -1367.006 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.974 | 10.167 | 28.196 | 90.00 | 90.00 | 90.00 | -1373.516 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.446 | 10.135 | 28.875 | 90.00 | 90.00 | 90.00 | -145476.197 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.738 | 10.372 | 29.274 | 90.00 | 90.00 | 90.00 | -1366.835 eV | 0.36% | 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.