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) | 9.146 | 7.314 | 13.358 | 90.00 | 129.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.266 | 6.800 | 13.484 | 90.00 | 131.40 | 90.00 | -448.950 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 9.118 | 6.858 | 13.396 | 90.00 | 129.87 | 90.00 | -59983.387 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 9.094 | 7.312 | 13.338 | 90.00 | 129.93 | 90.00 | -447.113 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.334 | 6.695 | 13.658 | 90.00 | 131.98 | 90.00 | -448.961 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.085 | 6.851 | 13.337 | 90.00 | 129.32 | 90.00 | -59983.386 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.109 | 7.362 | 13.316 | 90.00 | 130.44 | 90.00 | -447.118 eV | 0.29% | 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.