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) | 7.201 | 17.320 | 8.979 | 90.00 | 120.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.551 | 17.549 | 8.372 | 90.00 | 123.45 | 90.00 | -620.331 eV | 2.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.219 | 16.847 | 8.884 | 90.00 | 122.66 | 90.00 | -82296.154 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 7.199 | 17.320 | 8.975 | 90.00 | 120.93 | 90.00 | -616.866 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.150 | 17.946 | 8.204 | 90.00 | 119.49 | 90.00 | -619.103 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.176 | 16.987 | 8.576 | 90.00 | 120.32 | 90.00 | -82295.758 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.536 | 17.586 | 8.900 | 90.00 | 120.66 | 90.00 | -616.684 eV | 1.21% | 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.