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) | 9.161 | 7.687 | 14.605 | 90.00 | 103.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.047 | 7.529 | 13.777 | 90.00 | 100.73 | 90.00 | -677.240 eV | 1.71% | Download CIF |
| MACE-OFF | P21/c (14) | 9.014 | 7.475 | 14.128 | 90.00 | 104.83 | 90.00 | -70164.606 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 9.170 | 7.693 | 14.603 | 90.00 | 103.05 | 90.00 | -672.042 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.902 | 7.382 | 15.407 | 90.00 | 103.12 | 90.00 | -677.043 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.890 | 7.239 | 14.870 | 90.00 | 104.67 | 90.00 | -70164.581 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.000 | 7.374 | 15.284 | 90.00 | 104.04 | 90.00 | -671.970 eV | 1.84% | 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.