- Hangzhou, Zhejiang, China
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17:51
- 8h ahead - www.aleeqaq.cc
Highlights
- Pro
Stars
An evaluation framework for machine learning models simulating high-throughput materials discovery.
NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
atomate2 is a library of computational materials science workflows
This is the homepage of a new book entitled "Mathematical Foundations of Reinforcement Learning."
a molecular visualization tool to easily create smooth gifs of rotating molecules
Wazuh - The Open Source Security Platform. Unified XDR and SIEM protection for endpoints and cloud workloads.
Ferroelectric/Ferroelastic domain wall builder
deepmodeling / dpgen2
Forked from dptech-corp/dpgen22nd generation of the Deep Potential GENerator
DeePMD-kit plugin for various graph neural network models
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
Seamless operability between C++11 and Python
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…
This add-on to pymatgen provides tools for analyzing diffusion in materials.
Defect analysis modules for pymatgen
LAMMPS developer tutorial used in IKKEM HPC.
Sample codes for my book on molecular dynamics simulation
Stable Diffusion web UI
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…
A Python package for manipulating atomistic data of software in computational science
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
WannierTools: An open-source software package for novel topological materials. Full documentation: