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 (4) | 11.365 | 6.753 | 17.633 | 90.00 | 107.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.092 | 6.615 | 17.160 | 90.00 | 107.62 | 90.00 | -829.351 eV | 1.19% | Download CIF |
| MACE-OFF | P21 (4) | 11.192 | 6.664 | 17.313 | 90.00 | 107.60 | 90.00 | -94535.709 kJ/mol | 0.78% | Download CIF |
| UMA | P21 (4) | 11.308 | 6.706 | 17.529 | 90.00 | 107.77 | 90.00 | -825.478 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 11.100 | 6.635 | 17.111 | 90.00 | 107.88 | 90.00 | -829.295 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.202 | 6.675 | 17.349 | 90.00 | 107.61 | 90.00 | -94535.672 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.281 | 6.741 | 17.506 | 90.00 | 107.83 | 90.00 | -825.423 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.