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 (4) | 3.868 | 10.485 | 9.599 | 90.00 | 90.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.923 | 10.559 | 9.515 | 90.00 | 90.98 | 90.00 | -276.867 eV | 0.59% | Download CIF |
| MACE-OFF | P21 (4) | 3.764 | 10.070 | 9.806 | 90.00 | 91.34 | 90.00 | -31083.229 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21 (4) | 3.878 | 10.497 | 9.587 | 90.00 | 90.00 | 90.00 | -275.618 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 4.243 | 9.995 | 9.866 | 90.00 | 102.42 | 90.00 | -276.715 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.652 | 8.606 | 9.960 | 90.00 | 103.51 | 90.00 | -31083.071 kJ/mol | 8.24% | Download CIF |
| GAFF+UMA | P21 (4) | 3.986 | 10.169 | 10.018 | 90.00 | 101.47 | 90.00 | -275.502 eV | 2.79% | 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.