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) | 4.489 | 19.770 | 13.774 | 90.00 | 105.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.505 | 19.688 | 13.669 | 90.00 | 103.35 | 90.00 | -815.995 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 4.438 | 19.667 | 13.653 | 90.00 | 105.57 | 90.00 | -93100.005 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 4.519 | 19.849 | 13.849 | 90.00 | 105.24 | 90.00 | -813.493 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.535 | 19.543 | 13.714 | 90.00 | 103.05 | 90.00 | -815.995 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.443 | 19.529 | 13.630 | 90.00 | 106.27 | 90.00 | -93100.040 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.582 | 19.681 | 14.016 | 90.00 | 105.70 | 90.00 | -813.446 eV | 0.74% | 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.