reaction-network
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materialsproject
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
Hi! I am trying to construct a reaction network after enumerating reactions with `MinimizeGrandPotentialEnumerator`, but am encountering some probelms when running `find_pathways`. ``` with MPRester(key) as mpr: entries = mpr.get_entries_in_chemsys("Fe-O-Nb")...
Hi! Matt I am trying to predict the pathway of a particular compound (Li7La3Zr2O12 in my case) through `PathwaySolver`. ``` # Mining entries from MP with MPRester("5vsBE0iuy7xKXUFkxule63VZN9BENXyx") as mpr: print(f"Materialsproject...
Currently the `Enumerator` classes have a memory leak issue, where after running `enumerate()`, the arguments to the `react()` function remain pinned in memory (description: "deserialize task arg"). I have investigated...
Hi, I want to set atomic hydrogen in precursors and se how it reacts. but in reaction, it appears as H2 instead of H. Any solutions?
Dear rxn_network developers, I'm following Example 1 from the documentation, but I'm encountering significant performance issues when running the BasicEnumerator. Specifically, when I execute: all_rxns = be.enumerate(filtered_entries) The code gets...
I'm currently attempting to replicate the examples provided in the article. However, I keep running into conflicts while installing the various dependency libraries. Could the author kindly share the versions...
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Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).