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) | 7.751 | 17.817 | 11.387 | 90.00 | 94.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.753 | 17.668 | 11.184 | 90.00 | 94.91 | 90.00 | -1022.251 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 7.580 | 17.515 | 11.243 | 90.00 | 93.70 | 90.00 | -122642.464 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.754 | 17.822 | 11.391 | 90.00 | 94.58 | 90.00 | -1017.058 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.859 | 17.759 | 10.983 | 90.00 | 95.37 | 90.00 | -1022.253 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.591 | 17.463 | 11.243 | 90.00 | 94.85 | 90.00 | -122642.439 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.754 | 17.651 | 11.464 | 90.00 | 95.49 | 90.00 | -1016.933 eV | 0.36% | 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.