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 (4) | 8.922 | 6.966 | 11.558 | 90.00 | 99.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.929 | 6.611 | 11.510 | 90.00 | 97.92 | 90.00 | -457.614 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 8.768 | 6.905 | 11.309 | 90.00 | 99.03 | 90.00 | -61136.177 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 8.915 | 6.953 | 11.529 | 90.00 | 99.23 | 90.00 | -456.043 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 8.936 | 6.045 | 12.532 | 90.00 | 101.24 | 90.00 | -457.721 eV | 3.82% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.769 | 6.813 | 11.418 | 90.00 | 98.49 | 90.00 | -61136.186 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21 (4) | 8.996 | 6.529 | 12.341 | 90.00 | 103.10 | 90.00 | -455.958 eV | 2.67% | 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.