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) | 18.331 | 4.623 | 19.854 | 90.00 | 107.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.362 | 4.612 | 19.827 | 90.00 | 107.31 | 90.00 | -1114.224 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 17.984 | 4.475 | 19.612 | 90.00 | 107.71 | 90.00 | -116526.906 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 18.339 | 4.624 | 19.864 | 90.00 | 107.23 | 90.00 | -1112.892 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.537 | 4.695 | 20.110 | 90.00 | 107.27 | 90.00 | -1114.171 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.823 | 4.866 | 19.979 | 90.00 | 109.48 | 90.00 | -116526.811 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.509 | 4.735 | 20.234 | 90.00 | 106.89 | 90.00 | -1112.842 eV | 1.50% | 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.