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) | 9.986 | 13.851 | 10.142 | 90.00 | 99.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.031 | 13.529 | 10.047 | 90.00 | 101.19 | 90.00 | -913.100 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 9.745 | 13.447 | 9.856 | 90.00 | 100.41 | 90.00 | -97935.125 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 9.949 | 13.780 | 10.029 | 90.00 | 99.56 | 90.00 | -910.834 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.980 | 13.244 | 10.249 | 90.00 | 103.98 | 90.00 | -912.956 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.710 | 13.217 | 10.017 | 90.00 | 101.42 | 90.00 | -97935.018 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.824 | 13.413 | 10.381 | 90.00 | 102.16 | 90.00 | -910.728 eV | 1.39% | 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.