Molecular graph deep sets learning for mixture property modeling.
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Jan 28, 2025 - Python
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electrolytes
Here are 10 public repositories matching this topic...
Computational study of electrolyte structure in LIBs
vasp density-functional-theory molecular-dynamics-simulation lammps ligpargen-server solvation-structure opls-aa electrolytes
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Sep 18, 2025 - Jupyter Notebook
Liquid Electrolyte Composition Analysis
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Nov 20, 2025 - Python
Codes and data for active learning for next-generation battery electrolyte optimization
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Dec 12, 2025 - Jupyter Notebook
Training and applying MIST (Molecular Insight SMILES Transformer) foundation models to chemical problems.
dft chemistry olfaction scientific-machine-learning molecular-property-prediction foundation-models mechanistic-interpretability electrolytes mixture-property scientific-foundation-models
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May 4, 2026 - Python
This repository contains the IonFit software and all the files related to it. IonFit is a python code meant to perform VTF and Walden analysis on electrolyte systems for batteries
scientific-visualization viscosity batteries electrochemistry transport-properties conductivity vtf scientific-software scientific-analysis electrolytes walden
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Aug 13, 2025 - Python
Obtain symbolic expressions for the thermodynamic constributions to the distinguishable ion-ion Kirkwood-Buff integrals (KBIs) as linear combinations of indistinguishable ion KBIs.
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Feb 2, 2025 - MATLAB
Computational research on binary electrolytes during summer 2021 for the Persson Group, LBNL
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Apr 24, 2023 - Jupyter Notebook
Calculate Kirkwood-Buff Integrals in bulk systems.
solutions molecular-dynamics-simulation electrolytes non-electrolytes fluctuation-solution-theory kirkwood-buff-theory
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Feb 2, 2025 - Fortran
pyedl is a Python package for semianalytical electric double layer modeling, with fast steric-model calculations of capacitance, charge density, free energy, and interfacial profiles for concentrated electrolytes and ionic liquids.
python scientific-computing computational-physics curve-fitting numba edl electrochemistry supercapacitor ionic-liquids electrolytes electric-double-layer electric-double-layer-capacitor differential-capacitance
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May 8, 2026 - Python
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