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) | 7.844 | 7.854 | 23.551 | 90.00 | 99.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.606 | 7.715 | 22.676 | 90.00 | 97.72 | 90.00 | -989.631 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 7.862 | 7.569 | 23.264 | 90.00 | 98.27 | 90.00 | -121672.828 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 7.846 | 7.856 | 23.561 | 90.00 | 99.65 | 90.00 | -989.311 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.654 | 7.765 | 22.377 | 90.00 | 97.88 | 90.00 | -989.609 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.864 | 7.739 | 22.649 | 90.00 | 97.09 | 90.00 | -121672.630 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.878 | 7.923 | 23.119 | 90.00 | 98.89 | 90.00 | -989.201 eV | 0.60% | 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.