A deep learning package for many-body potential energy representation and molecular dynamics

MCP tools to connect LLMs and ABACUS jobs

Quick Uncertainty and Entropy via STructural Similarity

Official inference framework for 1-bit LLMs

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…

A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes

2nd generation of the Deep Potential GENerator

18 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/

Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

APEX: Alloy Properties EXplorer using simulations

Public development project of the LAMMPS MD software package

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

Official repository for Citation Style Language (CSL) citation styles.

Differentiable, Hardware Accelerated, Molecular Dynamics

A sample project that exists for PyPUG's "Tutorial on Packaging and Distributing Projects"

个人中文简历 Latex 源码 https://hijiangtao.github.io/

1D density functional theory code in Python

Python Data Science Handbook: full text in Jupyter Notebooks