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) | 10.608 | 17.234 | 14.477 | 90.00 | 109.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.441 | 17.268 | 14.121 | 90.00 | 111.09 | 90.00 | -1692.761 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.173 | 17.020 | 14.486 | 90.00 | 109.51 | 90.00 | -193733.099 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 10.748 | 17.237 | 14.519 | 90.00 | 109.92 | 90.00 | -1689.111 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.783 | 17.818 | 14.380 | 90.00 | 109.33 | 90.00 | -1691.719 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.124 | 17.503 | 14.391 | 90.00 | 109.61 | 90.00 | -193732.824 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.643 | 17.666 | 14.422 | 90.00 | 109.96 | 90.00 | -1688.853 eV | 0.56% | 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.