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) | 9.554 | 16.927 | 15.975 | 90.00 | 109.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.435 | 16.769 | 15.891 | 90.00 | 109.44 | 90.00 | -1613.934 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 9.359 | 16.370 | 15.995 | 90.00 | 109.92 | 90.00 | -172520.898 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 9.557 | 16.932 | 15.982 | 90.00 | 109.67 | 90.00 | -1608.292 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.715 | 16.685 | 16.975 | 90.00 | 110.53 | 90.00 | -1614.086 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.351 | 16.129 | 16.132 | 90.00 | 110.53 | 90.00 | -172520.919 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.449 | 16.443 | 16.283 | 90.00 | 110.54 | 90.00 | -1608.365 eV | 1.06% | 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.