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 (4) | 6.423 | 12.000 | 8.032 | 90.00 | 100.63 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.281 | 11.781 | 7.892 | 90.00 | 101.26 | 90.00 | -409.436 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 6.246 | 11.870 | 7.888 | 90.00 | 102.34 | 90.00 | -48368.244 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 6.430 | 12.013 | 8.041 | 90.00 | 100.71 | 90.00 | -407.946 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 6.182 | 11.305 | 8.445 | 90.00 | 100.81 | 90.00 | -409.105 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.067 | 11.418 | 8.504 | 90.00 | 101.44 | 90.00 | -48368.022 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P21 (4) | 6.247 | 11.642 | 8.600 | 90.00 | 100.73 | 90.00 | -407.830 eV | 2.14% | 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.