A Model Context Protocol (MCP) server for research and documentation assistance using Perplexity AI. Won 1st @ Cline Hackathon

GRACE models and gracemaker (as implemented in TensorPotential package)

🧠 Roo Code Memory Bank: Seamless project context in Roo Code. No more repetition, just continuous development. Includes Architect, Code, Ask, Debug and Test modes!

HPRO: Hamiltonian Projection and Reconstruction to atomic Orbitals

MLX: An array framework for Apple silicon

Python module for drawing and rendering beautiful atoms and molecules using Blender.

Implementation and experiments of graph embedding algorithms.

atomate2 is a library of computational materials science workflows

Python package for detecting spin space group on top of spglib

DeepWalk - Deep Learning for Graphs

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

Dotfiles for my setup on macOS, arch+KDE+Kwin & arch+Hyprland

Implementation of ELF with wannier functions

Papers about pretraining and self-supervised learning on Graph Neural Networks (GNN).

train and use graph-based ML models of potential energy surfaces

Polyhedral Template Matching algorithm for analysis of molecular dynamics simulation data

Code for the constant occupation factor (cof) ensemble HEG

Building Robust Machine Learning Potentials for Atomistic Simulations

Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures

Short instructional Fortran codes associated with Twitter @FortranTip

A modified CNN architecture using Kolmogorov-Arnold Networks

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en https://www.youtube.com/watch?v=WYePjZMzx3M

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Scientific Matplotlib plot rcParams configuration template Python package.