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) | 18.180 | 7.739 | 20.670 | 90.00 | 115.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.811 | 7.526 | 20.654 | 90.00 | 115.27 | 90.00 | -1737.194 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 18.128 | 7.290 | 19.941 | 90.00 | 115.63 | 90.00 | -182976.023 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 18.153 | 7.563 | 20.698 | 90.00 | 115.31 | 90.00 | -1729.811 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.757 | 7.521 | 20.584 | 90.00 | 115.02 | 90.00 | -1737.185 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.022 | 7.359 | 19.927 | 90.00 | 115.44 | 90.00 | -182975.980 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.100 | 7.606 | 20.261 | 90.00 | 114.68 | 90.00 | -1729.602 eV | 0.76% | 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.