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) | 19.035 | 7.650 | 12.978 | 90.00 | 90.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.139 | 7.877 | 12.948 | 90.00 | 98.87 | 90.00 | -1321.451 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 18.987 | 7.478 | 12.687 | 90.00 | 91.44 | 90.00 | -139726.378 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 19.045 | 7.653 | 12.982 | 90.00 | 90.82 | 90.00 | -1313.589 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.092 | 7.928 | 12.889 | 90.00 | 99.08 | 90.00 | -1321.465 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.944 | 7.945 | 12.572 | 90.00 | 94.00 | 90.00 | -139726.306 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.059 | 8.184 | 12.834 | 90.00 | 93.20 | 90.00 | -1313.400 eV | 2.42% | 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.