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) | 7.654 | 16.043 | 14.027 | 90.00 | 112.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.669 | 15.766 | 13.497 | 90.00 | 113.71 | 90.00 | -1052.542 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.313 | 15.565 | 13.658 | 90.00 | 111.45 | 90.00 | -116436.984 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 7.635 | 15.971 | 13.964 | 90.00 | 112.56 | 90.00 | -1048.900 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.678 | 15.746 | 13.484 | 90.00 | 113.85 | 90.00 | -1052.548 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.319 | 15.359 | 13.659 | 90.00 | 110.36 | 90.00 | -116436.984 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.583 | 15.408 | 13.952 | 90.00 | 111.21 | 90.00 | -1048.824 eV | 1.03% | 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.