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) | 20.716 | 6.366 | 16.029 | 90.00 | 105.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.897 | 5.830 | 16.632 | 90.00 | 109.42 | 90.00 | -1342.863 eV | 3.37% | Download CIF |
| MACE-OFF | P21/c (14) | 20.496 | 6.265 | 15.684 | 90.00 | 102.69 | 90.00 | -177573.844 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 20.723 | 6.369 | 16.030 | 90.00 | 105.17 | 90.00 | -1339.457 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.306 | 6.494 | 16.750 | 90.00 | 108.81 | 90.00 | -1342.125 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.600 | 6.658 | 16.655 | 90.00 | 103.44 | 90.00 | -177573.648 kJ/mol | 3.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.172 | 6.579 | 16.613 | 90.00 | 104.01 | 90.00 | -1339.199 eV | 2.52% | 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.