Lists (4)
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Graph Neural Network Library for PyTorch
A NOMAD plugin containing base sections for material processing.
Library for Green’s function based electronic structure theory calculations
Claude Code is an agentic coding tool that lives in your terminal, understands your codebase, and helps you code faster by executing routine tasks, explaining complex code, and handling git workflo…
A React portfolio showcasing dynamic web applications.
My self coded personal website build with React.js
LaTeX academicons package for high quality icons of online academic profiles.
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
A massively-parallel, block-sparse tensor framework written in C++
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Linear implementation of DFT calculations (CPU and GPU)
Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)
Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP
Some awesome prompts for Jules Agent
Ab initio simulator for thermal transport and lattice anharmonicity
Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory
Python scripts to calculate thermoelectric properties by using NEGF method in OpenMX code (http://www.openmx-square.org/).
Code for calculating hybrid Wannier centers (HWCs) and the electric layer polarization of bulk system using parallel transport construction.
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Tutorials for the sisl-TBtrans-TranSiesta suite
Official GitHub repository for netCDF-C libraries and utilities.