List of Molecular and Material design using Generative AI and Deep Learning

List of molecular design using Generative AI and Deep Learning

A suite of computational materials science tools.

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.

Regressions performed on databases created by GASpy. It is intended to be used as a submodule of GASpy.

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

LAMMPS interface for phonon calculations using phonopy

The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using …

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

Commands to run VASP jobs automatically. Pre-processing or post-processing

Source code for Diffusion Monte Carlo Algorithm in the appendix

Higher-order equivariant neural networks for charge density prediction in materials

Sharing scripts and files related to journal publications

Implementation for computing nonradiative recombination rates in semiconductors

A repository hosting materials used during Wannier-related tutorials and schools

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.

Scientific Computing with Python - Second Edition, published by Packt

Master programming by recreating your favorite technologies from scratch.

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.

A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications

Understanding Kolmogorov-Arnold Networks: A Tutorial Series on KAN using Toy Examples

Python script for calculating and generating photoluminescence spectrum

Distribute and run LLMs with a single file.

Your AI second brain. Get answers to your questions, whether they be online or in your own notes. Use online AI models (e.g gpt4) or private, local LLMs (e.g llama3). Self-host locally or use our c…

A simulation of the EPR experiment

EPR Simulator app

A Python package for simulating EPR data.