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) | 24.968 | 5.820 | 21.670 | 90.00 | 110.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 24.526 | 5.736 | 21.359 | 90.00 | 109.99 | 90.00 | -2113.527 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 24.656 | 5.718 | 21.116 | 90.00 | 108.63 | 90.00 | -253582.537 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 25.079 | 5.840 | 21.780 | 90.00 | 110.09 | 90.00 | -2102.276 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 24.689 | 5.712 | 21.326 | 90.00 | 110.01 | 90.00 | -2113.567 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 24.838 | 5.705 | 21.117 | 90.00 | 108.71 | 90.00 | -253582.511 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 25.378 | 5.810 | 21.776 | 90.00 | 109.91 | 90.00 | -2102.223 eV | 0.40% | 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.