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) | 7.824 | 7.128 | 14.206 | 90.00 | 104.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.561 | 6.917 | 13.871 | 90.00 | 109.45 | 90.00 | -495.903 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 7.649 | 7.018 | 13.902 | 90.00 | 105.43 | 90.00 | -64195.897 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.831 | 7.135 | 14.211 | 90.00 | 104.20 | 90.00 | -494.794 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.543 | 6.904 | 14.046 | 90.00 | 110.74 | 90.00 | -495.882 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.492 | 7.195 | 14.367 | 90.00 | 109.68 | 90.00 | -64195.856 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.173 | 6.723 | 14.635 | 90.00 | 103.57 | 90.00 | -494.402 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.