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) | 18.164 | 12.333 | 13.978 | 90.00 | 102.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.809 | 12.151 | 13.602 | 90.00 | 103.14 | 90.00 | -1958.764 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 17.907 | 12.160 | 13.848 | 90.00 | 102.97 | 90.00 | -215426.911 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 18.171 | 12.424 | 13.971 | 90.00 | 102.75 | 90.00 | -1953.890 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.675 | 12.263 | 13.619 | 90.00 | 103.58 | 90.00 | -1958.953 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.174 | 12.102 | 13.705 | 90.00 | 102.25 | 90.00 | -215426.314 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.400 | 12.736 | 13.891 | 90.00 | 102.56 | 90.00 | - | 0.90% | 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.