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

Python 130 26 Updated Feb 19, 2025

Deep Potential Evolution Accelerator

Python 14 Updated Jan 19, 2025

NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.

C++ 31 5 Updated Jan 4, 2025

Generating Deep Potential with Python

Python 65 10 Updated Feb 20, 2025

atomate2 is a library of computational materials science workflows

Python 189 105 Updated Feb 18, 2025

This is the homepage of a new book entitled "Mathematical Foundations of Reinforcement Learning."

MATLAB 5,205 653 Updated Feb 11, 2025

a molecular visualization tool to easily create smooth gifs of rotating molecules

Python 3 2 Updated Apr 3, 2021

Wazuh - The Open Source Security Platform. Unified XDR and SIEM protection for endpoints and cloud workloads.

C++ 11,749 1,757 Updated Feb 20, 2025

Ferroelectric/Ferroelastic domain wall builder

Python 17 2 Updated Oct 17, 2024

2nd generation of the Deep Potential GENerator

Python 33 26 Updated Jan 27, 2025

DeePMD-kit plugin for various graph neural network models

Python 29 6 Updated Feb 10, 2025

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

Jupyter Notebook 237 147 Updated Jul 17, 2024

GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner

Python 46 10 Updated Feb 18, 2025

Seamless operability between C++11 and Python

C++ 16,176 2,134 Updated Feb 19, 2025

We identify a ferroelectric topological structure, termed "dipole spiral," which exhibits a giant intrinsic piezoelectric response (>320 pC/N). This helical structure, primarily stabilized by entro…

Shell 9 Updated Aug 28, 2024

This add-on to pymatgen provides tools for analyzing diffusion in materials.

Python 105 56 Updated Feb 18, 2025

Defect analysis modules for pymatgen

Python 46 11 Updated Feb 10, 2025

LAMMPS developer tutorial used in IKKEM HPC.

C++ 2 Updated Apr 30, 2024

Python Cp2k interface

Python 92 29 Updated Jun 7, 2022

Sample codes for my book on molecular dynamics simulation

Jupyter Notebook 209 54 Updated Feb 4, 2025

Stable Diffusion web UI

Python 148,077 27,678 Updated Feb 18, 2025

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

Python 160 33 Updated Feb 17, 2025

Installable VMD as a python module

C 135 26 Updated Jan 28, 2025

AI-enhanced computational chemistry

Python 77 12 Updated Dec 18, 2024

A Python package for manipulating atomistic data of software in computational science

Python 205 137 Updated Feb 14, 2025

Python Interface to Slurm

Cython 505 120 Updated Feb 2, 2025

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Python 58 12 Updated Feb 19, 2025

WannierTools: An open-source software package for novel topological materials. Full documentation:

Fortran 268 142 Updated Jan 21, 2025

Phonon code

Python 379 228 Updated Feb 13, 2025
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