ruoitrau86's repositories
effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
OfflineAL-for-MLPs-manuscript
Physics Enabled Convergence of Offline Active Learning with Machine Learning Potentials
Deep-Learning-Machine-Learning-Stock
Stock for Deep Learning and Machine Learning
PhononSED
Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors
hosts
Consolidating and Extending hosts files from several well-curated sources. You can optionally pick extensions to block Porn, Social Media, and other categories..
deep-learning-wizard
Open source guides/codes for mastering deep learning to deploying deep learning in production in PyTorch, Python, C++ and more.
FitSNAP-1
Software for generating SNAP machine-learning interatomic potentials
Real-Time-Voice-Cloning
Clone a voice in 5 seconds to generate arbitrary speech in real-time
pyband
band plot using python matplotlib
dpdata
Manipulating DeePMD-kit, VASP, LAMMPS data formats.
gruneisen-formula
Calculate thermal expansion by using gruneisen formula, based on VASP and Phonopy.
CrystalGAN
Learning to Discover Crystallographic Structures with Generative Adversarial Networks
PiNN
a Python library for building atomic neural networks
megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
mDCThermalC
A software to calculate thermal conductivity quickly and accurately
phq
phq: a Fortran code to compute phonon quasiparticle properties and dispersions
cgcnn
Crystal graph convolutional neural networks for predicting material properties.
csld
Compressive sensing lattice dynamics
quantum-honeycomp
Package to perform tight binding calculation in tight binding models, with a friendly user interface
jarvis
Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning.
BoltzGnu
BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data