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) | 8.771 | 5.783 | 14.824 | 90.00 | 117.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.356 | 7.978 | 11.933 | 90.00 | 117.09 | 90.00 | -418.858 eV | 10.39% | Download CIF |
| MACE-OFF | P21/c (14) | 8.479 | 5.871 | 14.023 | 90.00 | 116.21 | 90.00 | -71181.238 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 8.795 | 5.820 | 14.906 | 90.00 | 117.25 | 90.00 | -418.547 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.360 | 6.774 | 13.715 | 90.00 | 112.72 | 90.00 | -418.509 eV | 5.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.428 | 5.777 | 14.072 | 90.00 | 114.72 | 90.00 | -71181.184 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.806 | 5.739 | 14.994 | 90.00 | 114.33 | 90.00 | -418.489 eV | 0.66% | 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.