A package for all physics based/related models

Devika is an Agentic AI Software Engineer that can understand high-level human instructions, break them down into steps, research relevant information, and write code to achieve the given objective…

Workshop on getting better at vim

Increasingly complete example bioinformatics workflow

Linux productivity tools and practices for researchers

A comprehensive tool for analyzing liquid solvation structure.

A Python framework for high performance GPU simulation and graphics

Point cloud diffusion for 3D model synthesis

A collection of QM data for training potential functions

NequIP is a code for building E(3)-equivariant interatomic potentials

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Awesome papers related to generative molecular modeling and design.

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

For generating plots from Fortran using Python's matplotlib.pyplot 📈

Collection of personal scientific routines in Fortran 📖

A modular framework for neural networks with Euclidean symmetry

Tools to Design or Visualize Architecture of Neural Network

Strategies for Pre-training Graph Neural Networks

Cassandra is a Monte Carlo package to conduct atomistic simulations.

Linux, Jenkins, AWS, SRE, Prometheus, Docker, Python, Ansible, Git, Kubernetes, Terraform, OpenStack, SQL, NoSQL, Azure, GCP, DNS, Elastic, Network, Virtualization. DevOps Interview Questions

Globus Compute: High Performance Function Serving for Science

File identification library for Python

Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.

Sampling profiler for Python programs

F90 to Python interface generator with derived type support

A distributed compute and database platform for quantum chemistry.

Simple job queues for Python