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) | 7.814 | 7.123 | 14.194 | 90.00 | 104.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.560 | 6.917 | 13.871 | 90.00 | 109.46 | 90.00 | -495.903 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.651 | 7.018 | 13.897 | 90.00 | 105.33 | 90.00 | -64195.896 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 7.819 | 7.130 | 14.197 | 90.00 | 104.10 | 90.00 | -494.794 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.542 | 6.903 | 14.050 | 90.00 | 110.75 | 90.00 | -495.880 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.493 | 7.194 | 14.368 | 90.00 | 109.68 | 90.00 | -64195.855 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.165 | 6.742 | 14.651 | 90.00 | 103.35 | 90.00 | -494.416 eV | 2.25% | 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.