Pinned Repositories
Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
AlphaCrystal
AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction
Atom2Vec
Atom2Vec: a simple way to describe atoms for machine learning
atomman-gb
Grain-boundary generator with Atomman
awesome-chatgpt-prompts
This repo includes ChatGPT prompt curation to use ChatGPT better.
Awesome-GitHub-Repo
收集整理 GitHub 上高质量、有趣的开源项目。
Awesome-Machine-learning-for-discovery-of-physical-laws
A curated list of awesome resources on using machine learning and data science for discovery of physical laws
raolixiang-up.github.io
sumo
Heavyweight plotting tools for ab initio calculations
raolixiang-up's Repositories
raolixiang-up/Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
raolixiang-up/AlphaCrystal
AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction
raolixiang-up/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
raolixiang-up/clash-verge-rev
Continuation of Clash Verge - A Clash Meta GUI based on Tauri (Windows, MacOS, Linux)
raolixiang-up/DFTK.jl
Density-functional toolkit
raolixiang-up/dynesty
Dynamic Nested Sampling package for computing Bayesian posteriors and evidences
raolixiang-up/flare
An open-source Python package for creating fast and accurate interatomic potentials.
raolixiang-up/gemmi
macromolecular crystallography library and utilities
raolixiang-up/High_throughput_search_ABN3
raolixiang-up/lammps-polymlp-package
A user package of LAMMPS software enabling simulations using linearized machine learning potentials
raolixiang-up/LINVARIANT
raolixiang-up/MacroDensity
Analyse electron density & potential grids using Python
raolixiang-up/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
raolixiang-up/matcalc
A python library for calculating materials properties
raolixiang-up/matscipy
Materials science with Python at the atomic-scale
raolixiang-up/mlrap
Machine Learning Regression Analyse Packages
raolixiang-up/Moiredynamics
raolixiang-up/PDynA
Python package for analysis of perovskite structural dynamics
raolixiang-up/phonopy
Phonon code
raolixiang-up/PiML-Toolbox
PiML (Python Interpretable Machine Learning) toolbox for model development & diagnostics
raolixiang-up/proplot
🎨 A succinct matplotlib wrapper for making beautiful, publication-quality graphics
raolixiang-up/pymatviz
A toolkit for visualizations in materials informatics.-绘图
raolixiang-up/QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
raolixiang-up/QUIP
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
raolixiang-up/sbi
Simulation-based inference toolkit
raolixiang-up/SIRIUS
Domain specific library for electronic structure calculations
raolixiang-up/ThermoPot
Python package for calculating thermodynamic potentials from first-principles calculations
raolixiang-up/vibration-plot-mode-in-vesta-2
Automatically generates visualizations of vibrational modes from vasp calcualtion results or Phonopy calculation results.
raolixiang-up/xdatbus
A python toolkit for analyzing XDATCAR
raolixiang-up/XPOT