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) | 9.127 | 9.763 | 11.581 | 90.00 | 103.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.530 | 9.221 | 11.322 | 90.00 | 104.59 | 90.00 | -667.901 eV | 2.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.016 | 9.529 | 11.143 | 90.00 | 106.90 | 90.00 | -82414.614 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 9.132 | 9.764 | 11.580 | 90.00 | 103.16 | 90.00 | -668.267 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.597 | 9.160 | 11.311 | 90.00 | 104.39 | 90.00 | -667.908 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.048 | 9.642 | 10.947 | 90.00 | 106.72 | 90.00 | -82414.616 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.250 | 9.636 | 11.444 | 90.00 | 102.66 | 90.00 | -668.256 eV | 0.68% | 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.