Pinned Repositories
atb2lammps
Convert files from the ATB repository to LAMMPS format
ccgnet
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
clandpol
Polarisable force field for ionic liquids
Collection_of_Frequency_Scale_Factors
A collection of frequency scale factors from various sources.
cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
Deep-Learning-from-Scratch
Deep Learning from Scratch book notes
dlwpt-code
Code for the book Deep Learning with PyTorch by Eli Stevens, Luca Antiga, and Thomas Viehmann.
MaterialsStudio_PerlScript
XGraphBoost
zbfjk's Repositories
zbfjk/MaterialsStudio_PerlScript
zbfjk/atb2lammps
Convert files from the ATB repository to LAMMPS format
zbfjk/ccgnet
zbfjk/clandpol
Polarisable force field for ionic liquids
zbfjk/Collection_of_Frequency_Scale_Factors
A collection of frequency scale factors from various sources.
zbfjk/cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
zbfjk/Deep-Learning-from-Scratch
Deep Learning from Scratch book notes
zbfjk/dlwpt-code
Code for the book Deep Learning with PyTorch by Eli Stevens, Luca Antiga, and Thomas Viehmann.
zbfjk/XGraphBoost
zbfjk/geo_analysis
zbfjk/GPUMD
Graphics Processing Units Molecular Dynamics
zbfjk/Graphormer
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecule science, such as material design, drug discovery, etc.
zbfjk/GRO2LAM
Gromacs to Lammps simulation converter
zbfjk/LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
zbfjk/matbench
Matbench: Benchmarks for materials science property prediction
zbfjk/MDBrushAnalysis
Library of Python classes for parsing LAMMPS density profiles and data files, and specifically for post-processing of MD simulations of polymer brushes in equilibrium with solvent vapours.
zbfjk/ML-notes
notes about machine learning
zbfjk/mltools
Code-Collection for Machine-Learning applications
zbfjk/numpy-ml
Machine learning, in numpy
zbfjk/ParmEd
Parameter/topology editor and molecular simulator
zbfjk/poster_template
some academic posters as references. May we have in-person poster session soon!
zbfjk/ProgrammingProjects
C++ Programming Tutorial in Chemistry
zbfjk/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
zbfjk/pytorch-template
PyTorch deep learning projects made easy.
zbfjk/pytorch-tutorial
PyTorch Tutorial for Deep Learning Researchers
zbfjk/pytorch_learn
learn the pytorch
zbfjk/REANN
zbfjk/studynotes
zbfjk/viparr
Parameterize chemical systems for Desmond and Anton.
zbfjk/XenonPy
XenonPy is a Python Software for Materials Informatics