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/c (14) | 7.386 | 28.489 | 9.230 | 90.00 | 109.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.339 | 28.396 | 9.241 | 90.00 | 108.82 | 90.00 | -1212.817 eV | 0.20% | Download CIF |
| MACE-OFF | P21/c (14) | 7.353 | 27.475 | 9.059 | 90.00 | 109.02 | 90.00 | -144892.432 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 7.367 | 28.423 | 9.201 | 90.00 | 108.88 | 90.00 | -1208.631 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.293 | 27.337 | 9.456 | 90.00 | 107.93 | 90.00 | -1212.807 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.307 | 26.964 | 9.171 | 90.00 | 108.55 | 90.00 | -144892.426 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.276 | 27.704 | 9.315 | 90.00 | 108.01 | 90.00 | -1208.515 eV | 0.96% | 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.