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) | 10.314 | 19.206 | 11.021 | 90.00 | 109.53 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.211 | 18.724 | 10.796 | 90.00 | 107.20 | 90.00 | -1367.426 eV | 1.14% | Download CIF |
| MACE-OFF | P21 (4) | 10.191 | 18.925 | 10.859 | 90.00 | 109.40 | 90.00 | -153822.386 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 10.317 | 19.212 | 11.024 | 90.00 | 109.52 | 90.00 | -1361.780 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.183 | 19.009 | 10.600 | 90.00 | 105.27 | 90.00 | -1367.315 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.201 | 18.912 | 10.682 | 90.00 | 106.81 | 90.00 | -153822.366 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21 (4) | 10.312 | 19.163 | 10.844 | 90.00 | 107.86 | 90.00 | -1361.769 eV | 0.46% | 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.