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) | 10.238 | 7.916 | 18.874 | 90.00 | 91.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.069 | 7.795 | 18.616 | 90.00 | 91.58 | 90.00 | -1058.276 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 10.100 | 7.742 | 18.402 | 90.00 | 90.48 | 90.00 | -98300.956 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 10.180 | 7.867 | 18.730 | 90.00 | 90.09 | 90.00 | -1053.625 eV | 0.43% | Download CIF |
| GAFF+MACE | P21 (4) | 10.183 | 7.791 | 18.358 | 90.00 | 91.88 | 90.00 | -1058.291 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.207 | 7.716 | 18.065 | 90.00 | 90.08 | 90.00 | -98300.986 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 10.225 | 7.888 | 18.399 | 90.00 | 90.04 | 90.00 | -1053.642 eV | 0.61% | 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.