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) | 8.875 | 15.438 | 11.481 | 90.00 | 117.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.565 | 15.431 | 11.417 | 90.00 | 117.96 | 90.00 | -932.494 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 8.765 | 15.228 | 11.092 | 90.00 | 116.68 | 90.00 | -122249.310 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 8.879 | 15.445 | 11.486 | 90.00 | 117.25 | 90.00 | -926.907 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.459 | 15.439 | 11.184 | 90.00 | 115.55 | 90.00 | -932.498 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.719 | 15.277 | 11.102 | 90.00 | 115.38 | 90.00 | -122249.295 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.950 | 15.596 | 11.541 | 90.00 | 116.64 | 90.00 | -926.707 eV | 0.45% | 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.