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) | 7.941 | 34.688 | 7.185 | 90.00 | 105.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.764 | 33.919 | 7.074 | 90.00 | 105.76 | 90.00 | -1401.673 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.746 | 34.004 | 6.919 | 90.00 | 105.70 | 90.00 | -152226.183 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 7.923 | 34.722 | 7.088 | 90.00 | 105.63 | 90.00 | -1391.970 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.745 | 33.606 | 7.153 | 90.00 | 105.57 | 90.00 | -1401.703 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.729 | 33.755 | 6.976 | 90.00 | 105.75 | 90.00 | -152226.144 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.902 | 34.486 | 7.129 | 90.00 | 104.72 | 90.00 | -1391.881 eV | 0.40% | 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.