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) | 6.884 | 4.933 | 42.037 | 90.00 | 91.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.828 | 5.238 | 40.706 | 90.00 | 92.92 | 90.00 | -913.944 eV | 4.29% | Download CIF |
| MACE-OFF | P21/c (14) | 6.740 | 4.818 | 40.904 | 90.00 | 90.46 | 90.00 | -123581.021 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 6.832 | 4.906 | 41.728 | 90.00 | 90.70 | 90.00 | -913.859 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.433 | 4.722 | 43.233 | 90.00 | 92.39 | 90.00 | -912.192 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.692 | 4.796 | 41.324 | 90.00 | 90.90 | 90.00 | -123581.002 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.626 | 4.830 | 42.474 | 90.00 | 91.50 | 90.00 | -913.821 eV | 1.19% | 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.