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) | 9.374 | 11.248 | 14.889 | 90.00 | 119.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.043 | 10.866 | 13.956 | 90.00 | 118.22 | 90.00 | -890.717 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.367 | 10.906 | 14.407 | 90.00 | 120.68 | 90.00 | -121855.551 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 9.332 | 11.189 | 14.779 | 90.00 | 120.06 | 90.00 | -880.856 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.988 | 10.932 | 13.826 | 90.00 | 117.60 | 90.00 | -890.734 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.256 | 11.039 | 14.547 | 90.00 | 120.49 | 90.00 | -121855.497 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.262 | 11.236 | 14.735 | 90.00 | 120.01 | 90.00 | -880.811 eV | 0.39% | 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.