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) | 13.755 | 16.362 | 10.483 | 90.00 | 104.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.829 | 16.609 | 9.947 | 90.00 | 103.13 | 90.00 | -1538.295 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 13.671 | 16.410 | 10.167 | 90.00 | 103.50 | 90.00 | -174738.678 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 13.764 | 16.601 | 10.408 | 90.00 | 103.21 | 90.00 | -1529.660 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.895 | 16.981 | 9.615 | 90.00 | 100.22 | 90.00 | -1538.515 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.813 | 16.703 | 9.699 | 90.00 | 100.05 | 90.00 | -174739.486 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.012 | 17.084 | 9.864 | 90.00 | 100.01 | 90.00 | -1530.292 eV | 2.44% | 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.