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) | 8.121 | 15.381 | 10.460 | 90.00 | 125.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.966 | 15.297 | 10.351 | 90.00 | 125.26 | 90.00 | -715.974 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.905 | 15.218 | 10.345 | 90.00 | 124.82 | 90.00 | -82941.439 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 8.124 | 15.382 | 10.468 | 90.00 | 125.18 | 90.00 | -713.788 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.298 | 14.885 | 10.096 | 90.00 | 126.19 | 90.00 | -715.696 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.884 | 15.085 | 10.408 | 90.00 | 124.83 | 90.00 | -82941.390 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.237 | 15.011 | 10.520 | 90.00 | 125.65 | 90.00 | -713.718 eV | 0.78% | 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.