published Published 3 months ago
PyDislocDyn: A Python code for calculating dislocation drag and other crystal properties
Python Fortran Jupyter Notebook
published Published 3 months ago
p2smi: A toolkit enabling SMILES generation and property analysis for noncanonical and cyclized peptides
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published Published 10 months ago
CTSEG: A segment picture quantum impurity solver based on TRIQS
Python Jupyter Notebook C++
published Published 10 months ago
AutoEIS: Automated equivalent circuit modeling from electrochemical impedance spectroscopy data using statistical machine learning
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published Published 10 months ago
BESMARTS: A toolkit for data-driven force field design using binary-encoded SMARTS
Python
published Published 11 months ago
VibIR-Parallel-Compute: Enhancing Vibration and Infrared Analysis in High-Performance Computing Environments
Python
published Published about 1 year ago
nleis.py: A Nonlinear Electrochemical Impedance Analysis Toolbox
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published Published over 1 year ago

