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) | 14.153 | 7.881 | 18.298 | 90.00 | 113.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.910 | 8.462 | 17.700 | 90.00 | 116.80 | 90.00 | -1204.999 eV | 2.38% | Download CIF |
| MACE-OFF | P21/c (14) | 13.902 | 7.656 | 17.665 | 90.00 | 111.87 | 90.00 | -168755.626 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 14.158 | 7.883 | 18.305 | 90.00 | 113.33 | 90.00 | -1197.059 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.894 | 8.518 | 17.506 | 90.00 | 116.23 | 90.00 | -1204.980 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.894 | 7.747 | 17.385 | 90.00 | 110.41 | 90.00 | -168755.598 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.409 | 8.134 | 17.757 | 90.00 | 110.92 | 90.00 | -1196.650 eV | 1.55% | 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.