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) | 9.532 | 9.630 | 19.007 | 90.00 | 111.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.549 | 9.615 | 19.043 | 90.00 | 111.24 | 90.00 | -1160.999 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.954 | 8.893 | 18.546 | 90.00 | 114.58 | 90.00 | -112202.196 kJ/mol | 2.69% | Download CIF |
| UMA Best | P21/c (14) | 9.539 | 9.637 | 19.023 | 90.00 | 111.70 | 90.00 | -1159.236 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.281 | 9.217 | 18.177 | 90.00 | 106.87 | 90.00 | -1160.828 eV | 3.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.270 | 8.864 | 17.919 | 90.00 | 108.11 | 90.00 | -112201.655 kJ/mol | 3.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.360 | 9.167 | 18.246 | 90.00 | 107.63 | 90.00 | -1158.833 eV | 3.29% | 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.