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) | 6.285 | 7.050 | 20.226 | 90.00 | 91.52 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.285 | 7.050 | 20.226 | 90.00 | 91.52 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.077 | 6.744 | 20.136 | 90.00 | 91.56 | 90.00 | -68482.578 kJ/mol | 1.35% | Download CIF |
| UMA | P21/c (14) | 6.287 | 7.050 | 20.263 | 90.00 | 91.61 | 90.00 | -565.436 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.285 | 7.050 | 20.226 | 90.00 | 91.52 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.374 | 6.387 | 19.878 | 90.00 | 94.36 | 90.00 | -68482.241 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.526 | 6.626 | 20.050 | 90.00 | 94.05 | 90.00 | -565.122 eV | 2.02% | 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.