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) | 8.020 | 24.580 | 13.845 | 90.00 | 125.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.993 | 24.437 | 13.122 | 90.00 | 122.20 | 90.00 | -1501.752 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 7.808 | 24.082 | 13.338 | 90.00 | 125.28 | 90.00 | -176370.505 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 8.021 | 24.592 | 13.845 | 90.00 | 125.28 | 90.00 | -1495.710 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.180 | 24.175 | 12.988 | 90.00 | 123.71 | 90.00 | -1501.662 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.853 | 23.905 | 13.288 | 90.00 | 125.45 | 90.00 | -176370.525 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.312 | 23.808 | 13.389 | 90.00 | 125.59 | 90.00 | -1495.411 eV | 1.71% | 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.