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A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
A coherent Ansible roles collection to simply deploy clusters of nodes.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Open-source implementation of AlphaEvolve
Identify and reduce instances of underutilization by the users of high-performance computing systems
This project was part of the publication in ACS NANO 2025 and provides Python scripts to streamline the post-processing of results generated by BoltzTraP2.
Perun is a Python package that measures the energy consumption of your applications.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
Data Science for Materials Science
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
Public releases of the NeuralIL differentiable neural-network force field
NequIP is a code for building E(3)-equivariant interatomic potentials
An open-source Python package for creating fast and accurate interatomic potentials.
A high-performance framework for solving phonon and electron Boltzmann equations
In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of Fo…
C library for finding and handling crystal symmetries
Linux, Jenkins, AWS, SRE, Prometheus, Docker, Python, Ansible, Git, Kubernetes, Terraform, OpenStack, SQL, NoSQL, Azure, GCP, DNS, Elastic, Network, Virtualization. DevOps Interview Questions
An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary
Deep learning framework for atomistic image data