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) | 7.723 | 7.658 | 11.608 | 90.00 | 91.01 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.647 | 7.616 | 11.505 | 90.00 | 91.60 | 90.00 | -434.184 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 7.605 | 7.527 | 11.308 | 90.00 | 90.26 | 90.00 | -52736.691 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 7.733 | 7.665 | 11.622 | 90.00 | 91.00 | 90.00 | -432.610 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.852 | 7.399 | 10.964 | 90.00 | 90.91 | 90.00 | -434.196 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.765 | 7.429 | 11.041 | 90.00 | 90.98 | 90.00 | -52736.647 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 7.805 | 7.538 | 11.239 | 90.00 | 90.50 | 90.00 | -432.528 eV | 1.02% | 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.