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) | 13.648 | 17.409 | 12.155 | 90.00 | 103.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.752 | 16.807 | 11.628 | 90.00 | 103.40 | 90.00 | -1827.692 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 13.495 | 16.933 | 11.745 | 90.00 | 103.83 | 90.00 | -201791.412 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 13.653 | 17.363 | 12.036 | 90.00 | 103.68 | 90.00 | -1822.157 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.650 | 16.830 | 11.614 | 90.00 | 102.95 | 90.00 | -1827.716 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.485 | 16.932 | 11.737 | 90.00 | 103.83 | 90.00 | -201791.414 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.564 | 17.204 | 11.915 | 90.00 | 103.32 | 90.00 | -1822.096 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.