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) | 10.203 | 19.406 | 7.769 | 90.00 | 91.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.493 | 19.128 | 6.881 | 90.00 | 92.50 | 90.00 | -1035.795 eV | 2.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.322 | 19.033 | 7.195 | 90.00 | 91.34 | 90.00 | -118187.031 kJ/mol | 1.77% | Download CIF |
| UMA | P21/c (14) | 10.216 | 19.240 | 7.629 | 90.00 | 91.44 | 90.00 | -1034.113 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.433 | 19.161 | 6.910 | 90.00 | 92.44 | 90.00 | -1035.790 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.987 | 19.876 | 7.271 | 90.00 | 92.30 | 90.00 | -118186.905 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.270 | 19.348 | 7.692 | 90.00 | 90.63 | 90.00 | -1033.984 eV | 0.41% | 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.