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) | 7.584 | 17.656 | 9.624 | 90.00 | 98.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.167 | 16.838 | 10.137 | 90.00 | 90.59 | 90.00 | -861.654 eV | 3.30% | Download CIF |
| MACE-OFF | P21/c (14) | 7.498 | 17.326 | 9.685 | 90.00 | 97.53 | 90.00 | -105883.856 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 7.600 | 17.777 | 9.625 | 90.00 | 98.25 | 90.00 | -856.929 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.558 | 21.421 | 9.152 | 90.00 | 103.11 | 90.00 | -860.858 eV | 7.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.675 | 21.582 | 8.681 | 90.00 | 102.45 | 90.00 | -105883.396 kJ/mol | 7.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.869 | 22.023 | 8.542 | 90.00 | 100.81 | 90.00 | -856.468 eV | 7.79% | 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.