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 | Pbcn (60) | 17.366 | 8.196 | 20.999 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.911 | 7.968 | 20.545 | 90.00 | 90.00 | 90.00 | -2048.612 eV | 1.35% | Download CIF |
| MACE-OFF | Pbcn (60) | 16.497 | 8.191 | 20.468 | 90.00 | 90.00 | 90.00 | -215641.668 kJ/mol | 1.27% | Download CIF |
| UMA | Pbcn (60) | 17.191 | 8.177 | 20.889 | 90.00 | 90.00 | 90.00 | -2042.781 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbcn (60) | 17.897 | 7.971 | 20.557 | 90.00 | 90.00 | 90.00 | -2048.612 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.544 | 8.173 | 20.487 | 90.00 | 90.00 | 90.00 | -215641.664 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA Best | Pbcn (60) | 17.323 | 8.135 | 20.846 | 90.00 | 90.00 | 90.00 | -2042.588 eV | 0.29% | 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.