chiang-yuan

csh4lmp

The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)

llamp

A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

CADReality

3D realtime design drawing, modification and presentation using augmented reality technology on the Unity platform.

culsm

CUDA C++ code implementing GPU-accelerated Lattice Spring Model (CuLSM) simulations.

muse

A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials

OFF2Particle

Fill solid with FCC particles

ProDAR

PyTorch implementation of Protein Dynamically Activated Residues (ProDAR) for dyamics-informed protein function prediction/annotation

Img2Particle

atomate2

atomate2 is a library of computational materials science workflows

chiang-yuan.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics

culsm-cpu

lammps

Public development project of the LAMMPS MD software package

cyclone

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

jobflow

jobflow is a library for writing computational workflows.

langchain

⚡ Building applications with LLMs through composability ⚡

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

matbench-discovery

An evaluation framework for machine learning models simulating high-throughput materials discovery.

matcalc

A python library for calculating materials properties

mgmol

MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.

notes

plumed2

Development version of plumed 2

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

vasp-interactive