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) | 6.922 | 24.095 | 9.167 | 90.00 | 114.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.111 | 23.421 | 9.173 | 90.00 | 114.65 | 90.00 | -950.799 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 6.672 | 23.648 | 9.088 | 90.00 | 113.60 | 90.00 | -116069.312 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 6.922 | 24.115 | 9.173 | 90.00 | 114.01 | 90.00 | -947.080 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.387 | 23.506 | 8.726 | 90.00 | 111.60 | 90.00 | -950.968 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.696 | 23.714 | 9.024 | 90.00 | 113.51 | 90.00 | -116069.286 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.994 | 24.538 | 9.049 | 90.00 | 114.47 | 90.00 | -946.924 eV | 0.73% | 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.