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) | 6.146 | 8.903 | 11.763 | 90.00 | 103.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.424 | 8.335 | 11.293 | 90.00 | 109.94 | 90.00 | -400.836 eV | 3.12% | Download CIF |
| MACE-OFF | P21/c (14) | 6.046 | 8.746 | 11.568 | 90.00 | 104.70 | 90.00 | -55768.545 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 6.142 | 8.935 | 11.760 | 90.00 | 103.31 | 90.00 | -398.311 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.739 | 11.466 | 14.137 | 90.00 | 100.18 | 90.00 | -400.358 eV | 14.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.747 | 10.851 | 14.509 | 90.00 | 103.47 | 90.00 | -55768.423 kJ/mol | 14.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.949 | 11.198 | 14.240 | 90.00 | 101.85 | 90.00 | -398.198 eV | 13.88% | 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.