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) | 6.186 | 9.457 | 18.289 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.031 | 9.371 | 18.047 | 90.00 | 90.00 | 90.00 | -713.257 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 6.165 | 8.760 | 18.161 | 90.00 | 90.00 | 90.00 | -80654.512 kJ/mol | 1.40% | Download CIF |
| UMA Best | P212121 (19) | 6.190 | 9.457 | 18.307 | 90.00 | 90.00 | 90.00 | -710.233 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.044 | 9.229 | 18.501 | 90.00 | 90.00 | 90.00 | -713.036 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.172 | 8.788 | 18.282 | 90.00 | 90.00 | 90.00 | -80654.505 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.173 | 9.176 | 18.561 | 90.00 | 90.00 | 90.00 | -710.233 eV | 0.78% | 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.