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 (4) | 10.883 | 10.048 | 12.753 | 90.00 | 113.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.941 | 9.973 | 12.532 | 90.00 | 113.61 | 90.00 | -851.007 eV | 0.53% | Download CIF |
| MACE-OFF | P21 (4) | 10.769 | 9.916 | 12.603 | 90.00 | 113.11 | 90.00 | -101601.192 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 10.908 | 10.031 | 12.769 | 90.00 | 113.39 | 90.00 | -847.644 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 10.880 | 10.036 | 12.516 | 90.00 | 114.03 | 90.00 | -850.961 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.761 | 9.944 | 12.595 | 90.00 | 113.54 | 90.00 | -101601.166 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21 (4) | 10.963 | 10.076 | 12.831 | 90.00 | 113.79 | 90.00 | -847.625 eV | 0.31% | 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.