Shibu778
Ph.D. Student, Materials Research Centre, Indian Institute of Science Bangalore
Indian Institute of Science BangaloreBangalore, Karnataka, India
Shibu778's Stars
codecrafters-io/build-your-own-x
Master programming by recreating your favorite technologies from scratch.
Mozilla-Ocho/llamafile
Distribute and run LLMs with a single file.
spotify/luigi
Luigi is a Python module that helps you build complex pipelines of batch jobs. It handles dependency resolution, workflow management, visualization etc. It also comes with Hadoop support built in.
khoj-ai/khoj
Your AI second brain. Self-hostable. Get answers from the web or your docs. Build custom agents, schedule automations, do deep research. Turn any online or local LLM into your personal, autonomous AI (e.g gpt, claude, gemini, llama, qwen, mistral).
PennyLaneAI/pennylane
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
AspirinCode/papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
pg2455/KAN-Tutorial
Understanding Kolmogorov-Arnold Networks: A Tutorial Series on KAN using Toy Examples
wolverton-research-group/qmpy
A suite of computational materials science tools.
zjwang11/IRVSP
IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.
hackingmaterials/matminer_examples
A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code
abelcarreras/phonolammps
LAMMPS interface for phonon calculations using phonopy
materials-data-facility/matchem-llm
A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
ulissigroup/GASpy
PacktPublishing/Scientific-Computing-with-Python-Second-Edition
Scientific Computing with Python - Second Edition, published by Packt
yangjio4849/TransOpt
The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using (1) the momentum matrix method (Method 1) or (2) derivative method same as adopted in BoltzTrap (Method 2).
mturiansky/nonrad
Implementation for computing nonradiative recombination rates in semiconductors
wannier-developers/wannier-tutorials
A repository hosting materials used during Wannier-related tutorials and schools
AIforGreatGood/charge3net
Higher-order equivariant neural networks for charge density prediction in materials
K4ys4r/BoltzTraP_Tools
BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
chenyubi14/vasptools
Commands to run VASP jobs automatically. Pre-processing or post-processing
Yaphet-Chen/Scientific-Software-Development-with-Fortran
Source code for Diffusion Monte Carlo Algorithm in the appendix
kjappelbaum/learn_mof_ox_state
michel4j/epr-simple
A simulation of the EPR experiment
pawelsikora/plspectrum
Python script for calculating and generating photoluminescence spectrum
ulissigroup/GASpy_regressions
Regressions performed on databases created by GASpy. It is intended to be used as a submodule of GASpy.
kexcode/eprsim
EPR Simulator app
WSten/ADAQ-SYM
yuuukuma/dephon
prashungorai/papers
Sharing scripts and files related to journal publications
ritesh001/papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning