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) | 10.410 | 15.657 | 6.960 | 90.00 | 103.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.923 | 15.286 | 6.871 | 90.00 | 106.29 | 90.00 | -725.505 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 10.348 | 15.527 | 6.631 | 90.00 | 103.04 | 90.00 | -86965.285 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 10.418 | 15.593 | 6.943 | 90.00 | 103.43 | 90.00 | -722.792 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.252 | 15.153 | 6.784 | 90.00 | 107.35 | 90.00 | -725.426 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.617 | 15.241 | 6.680 | 90.00 | 104.77 | 90.00 | -86965.241 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.718 | 15.287 | 6.945 | 90.00 | 106.14 | 90.00 | -722.736 eV | 1.18% | 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.