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) | 10.243 | 10.734 | 17.940 | 90.00 | 97.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.593 | 10.606 | 17.670 | 90.00 | 98.77 | 90.00 | -1295.099 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 9.780 | 10.662 | 17.547 | 90.00 | 96.21 | 90.00 | -130909.999 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.245 | 10.738 | 17.945 | 90.00 | 97.27 | 90.00 | -1290.262 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.529 | 10.784 | 17.715 | 90.00 | 96.83 | 90.00 | -1294.984 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.732 | 10.783 | 17.636 | 90.00 | 95.91 | 90.00 | -130909.936 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.030 | 10.790 | 17.874 | 90.00 | 96.69 | 90.00 | -1290.199 eV | 0.55% | 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.