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) | 18.957 | 6.138 | 16.588 | 90.00 | 90.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.065 | 6.173 | 16.132 | 90.00 | 91.23 | 90.00 | -1250.814 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 18.880 | 6.029 | 16.117 | 90.00 | 91.13 | 90.00 | -134603.847 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 18.960 | 6.141 | 16.581 | 90.00 | 90.26 | 90.00 | -1248.191 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.732 | 6.226 | 16.163 | 90.00 | 91.77 | 90.00 | -1251.059 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.827 | 6.039 | 16.102 | 90.00 | 91.67 | 90.00 | -134603.861 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.008 | 6.142 | 16.598 | 90.00 | 90.00 | 90.00 | -1248.009 eV | 0.09% | 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.