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) | 3.629 | 7.734 | 26.583 | 90.00 | 94.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.539 | 7.897 | 25.731 | 90.00 | 95.86 | 90.00 | -516.637 eV | 1.45% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.604 | 7.724 | 26.313 | 90.00 | 94.21 | 90.00 | -74146.942 kJ/mol | 0.31% | Download CIF |
| UMA | P21/c (14) | 3.697 | 7.791 | 26.650 | 90.00 | 94.56 | 90.00 | -513.476 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.548 | 7.927 | 25.415 | 90.00 | 96.61 | 90.00 | -516.630 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.566 | 7.877 | 25.733 | 90.00 | 97.38 | 90.00 | -74146.952 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.776 | 7.828 | 26.149 | 90.00 | 96.96 | 90.00 | -513.475 eV | 1.40% | 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.