Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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Updated
Jun 8, 2025 - Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaron observables.
A JAX-based Differentiable Density Functional Theory Framework for Materials
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Interactive visualisations for the variational polaron problem with Makie.
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
High-throughput .cif analysis made easy. DOI: https://doi.org/10.21105/joss.07205
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The given code can be used to calculate the number of crystalline molecules, if you want to study the phenomena of dissolution or growth of a crystal and you have trajectory and topology files for the system.
Scripts for processing CASTEP output files.
Interactive React/TypeScript platform delivering data-driven visualizations and analytics of next-generation battery technologies—from Li-ion variants (NMC, LFP, high-nickel, silicon-anode) and sodium-ion to solid-state, redox-flow & zinc-air chemistries, plus AI-driven BMS, fast-charging, second-life reuse and grid-scale ESS. Try interactive demo!
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
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