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) | 5.997 | 7.782 | 21.553 | 90.00 | 105.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.897 | 7.634 | 21.463 | 90.00 | 105.53 | 90.00 | -597.465 eV | 0.67% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.009 | 7.620 | 21.710 | 90.00 | 105.90 | 90.00 | -86612.512 kJ/mol | 0.54% | Download CIF |
| UMA | P21/c (14) | 6.087 | 7.793 | 21.965 | 90.00 | 105.88 | 90.00 | -596.434 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.555 | 7.630 | 23.201 | 90.00 | 97.74 | 90.00 | -596.243 eV | 3.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.201 | 8.136 | 22.256 | 90.00 | 99.41 | 90.00 | -86612.292 kJ/mol | 4.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.704 | 7.896 | 22.685 | 90.00 | 101.40 | 90.00 | -596.237 eV | 2.31% | 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.