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) | 10.011 | 14.942 | 23.767 | 90.00 | 104.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.216 | 14.776 | 25.940 | 90.00 | 99.66 | 90.00 | -2375.989 eV | 3.49% | Download CIF |
| MACE-OFF | P21/c (14) | 10.312 | 15.021 | 22.551 | 90.00 | 105.10 | 90.00 | -281347.838 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 10.017 | 14.950 | 23.779 | 90.00 | 104.64 | 90.00 | -2366.760 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.558 | 14.734 | 25.328 | 90.00 | 99.95 | 90.00 | -2376.091 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.126 | 14.898 | 23.000 | 90.00 | 105.15 | 90.00 | -281347.799 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.305 | 14.940 | 23.666 | 90.00 | 105.00 | 90.00 | -2366.574 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.