zbfjk's repositories
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.
matbench
Matbench: Benchmarks for materials science property prediction
cp2k-input-tools
Fully validating pure-python CP2K input file tools including preprocessing capabilities
GPUMD
Graphics Processing Units Molecular Dynamics
atb2lammps
Convert files from the ATB repository to LAMMPS format
Collection_of_Frequency_Scale_Factors
A collection of frequency scale factors from various sources.
ML-notes
notes about machine learning
ParmEd
Parameter/topology editor and molecular simulator
LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
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.
poster_template
some academic posters as references. May we have in-person poster session soon!
XenonPy
XenonPy is a Python Software for Materials Informatics
pytorch_learn
learn the pytorch
pytorch-tutorial
PyTorch Tutorial for Deep Learning Researchers
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.
ProgrammingProjects
C++ Programming Tutorial in Chemistry
numpy-ml
Machine learning, in numpy
clandpol
Polarisable force field for ionic liquids
GRO2LAM
Gromacs to Lammps simulation converter
dlwpt-code
Code for the book Deep Learning with PyTorch by Eli Stevens, Luca Antiga, and Thomas Viehmann.
pytorch-template
PyTorch deep learning projects made easy.
mltools
Code-Collection for Machine-Learning applications
viparr
Parameterize chemical systems for Desmond and Anton.
Deep-Learning-from-Scratch
Deep Learning from Scratch book notes