Pinned Repositories
awesome-ggplot2
A curated list of awesome ggplot2 tutorials, packages etc.
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Book.DeepLearningAdventure
How to become a deep learning engineer from scratch
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
DeepH-E3
DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
dfttools
A python library to parse, operate and present datasets generated by density functional theory codes
e3nn
A modular framework for neural networks with Euclidean symmetry
EQeq
DEPRECATED. Charge equilibration method for crystal structures
JujuHuang's Repositories
JujuHuang/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
JujuHuang/awesome-ggplot2
A curated list of awesome ggplot2 tutorials, packages etc.
JujuHuang/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
JujuHuang/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
JujuHuang/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
JujuHuang/e3nn
A modular framework for neural networks with Euclidean symmetry
JujuHuang/JujuHuang
Config files for my GitHub profile.
JujuHuang/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
JujuHuang/mace-mp
MACE-MP models
JujuHuang/mddatasetbuilder
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
JujuHuang/MLFF
A collection of files related to machine learning force fields
JujuHuang/molSimplify
molSimplify code
JujuHuang/mplcyberpunk
"Cyberpunk style" for matplotlib plots
JujuHuang/Multicore-TSNE
Parallel t-SNE implementation with Python and Torch wrappers.
JujuHuang/ocp
Open Catalyst Project's library of machine learning methods for catalysis
JujuHuang/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
JujuHuang/openbabel.github.io
The Open Babel website https://openbabel.org
JujuHuang/openmx
Notes and tutorials on density functional theory calculation using OpenMX.
JujuHuang/Pandas_Numpy_Matplotlib_Plotly
Explore something new
JujuHuang/PORMAKE
Python library for the construction of porous materials using topology and building blocks.
JujuHuang/porous-material-AI-gym
open data sets for machine learning pertaining to porous materials
JujuHuang/pyband
band plot using python matplotlib
JujuHuang/pyCOFBuilder
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
JujuHuang/pyGAPS
A framework for processing adsorption data and isotherm fitting
JujuHuang/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.
JujuHuang/pyprocar
A Python library for electronic structure pre/post-processing
JujuHuang/QMOF
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
JujuHuang/RASPA2
Classical molecular simulation code
JujuHuang/raspa3
JujuHuang/xgboost
Scalable, Portable and Distributed Gradient Boosting (GBDT, GBRT or GBM) Library, for Python, R, Java, Scala, C++ and more. Runs on single machine, Hadoop, Spark, Dask, Flink and DataFlow