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) | 17.482 | 7.923 | 28.167 | 90.00 | 112.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.081 | 7.768 | 28.049 | 90.00 | 114.35 | 90.00 | -2437.545 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 17.388 | 7.807 | 27.736 | 90.00 | 113.09 | 90.00 | -285910.595 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 17.504 | 7.930 | 28.203 | 90.00 | 112.96 | 90.00 | -2429.847 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.668 | 7.840 | 28.563 | 90.00 | 115.33 | 90.00 | -2436.951 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.496 | 7.883 | 27.697 | 90.00 | 115.24 | 90.00 | -285910.295 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.712 | 7.950 | 28.564 | 90.00 | 115.78 | 90.00 | -2429.264 eV | 0.77% | 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.