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) | 13.539 | 7.629 | 17.893 | 90.00 | 129.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.538 | 7.330 | 17.791 | 90.00 | 129.64 | 90.00 | -969.733 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 13.182 | 7.508 | 17.638 | 90.00 | 129.15 | 90.00 | -114322.729 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 13.555 | 7.627 | 17.892 | 90.00 | 129.96 | 90.00 | -965.827 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.543 | 7.349 | 17.786 | 90.00 | 129.39 | 90.00 | -969.722 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.263 | 7.475 | 17.586 | 90.00 | 129.06 | 90.00 | -114322.703 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.685 | 7.599 | 17.940 | 90.00 | 130.24 | 90.00 | -965.641 eV | 0.32% | 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.