e2e_public

For paper 'Artificial intuition for solving chemistry problems via an End-to-End approach'

db

we download the ASE format qm9 from SchNetPack.

you can get it directly from another repo of this paper: e2e_electron_counting

requirments

tensorflow 1.14, ASE, ...

how to run

python bond_cluster.py

python main.py -m type

python main.py -m xyz

python main.py -m ucfc

new clustering method

bond_cluster.py only contains 2 atoms cluster. We improve it in another repo e2e_reaction_public for further more atoms clustering work.