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 | P-1 (2) | 10.024 | 10.483 | 12.408 | 105.39 | 94.67 | 93.10 | - | - | Download CIF |
| MACE | P-1 (2) | 9.962 | 10.274 | 12.509 | 104.45 | 92.99 | 92.98 | -824.135 eV | 0.83% | Download CIF |
| MACE-OFF | P-1 (2) | 10.034 | 10.287 | 12.367 | 106.43 | 94.71 | 94.19 | -109798.745 kJ/mol | 0.59% | Download CIF |
| UMA Best | P-1 (2) | 10.007 | 10.530 | 12.463 | 105.32 | 94.49 | 93.00 | -820.880 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.031 | 10.150 | 12.598 | 104.24 | 92.79 | 91.91 | -824.067 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.049 | 10.112 | 12.479 | 105.55 | 94.10 | 94.72 | -109798.735 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.018 | 10.309 | 12.664 | 103.33 | 94.34 | 92.96 | -820.816 eV | 0.86% | 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.