ruoitrau86's repositories
HDNNP
high dimensional neural network potential
CrySPY
Website and document: https://tomoki-yamashita.github.io/CrySPY
kg4vasp
Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP
TensorFlow-Tutorials
TensorFlow Tutorials with YouTube Videos
NM4P
Programs for "Numerical Methods for Physics" by Alejandro Garcia
NEVF138
Fundamentals of computational physics II - Examples and notes
Tensorflow-Tutorial
Tensorflow tutorial from basic to hard
scholar.py
A parser for Google Scholar, written in Python
ElemNet
ElemNet is a 17-layered fully connected network for the prediction of formation energy (enthalpy) from elemental compositions only. This repository contains the model weights and a Jupiter notebook for making predictions using the ElemNet model.
predict_tc
Predict the Critical Temperature of a Superconductor
Matlab_Real_Space
Electronic structure code for molecules and clusters
handson-ml
A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.
cftb
Crystal-Field Tight-Binding
Machine-Learning-Projects
Machine Learning Experiments and Work
expresso
Tool to analyze, edit and compare text styles in English -
differentiable-atomistic-potentials
Automatically differentiable atomistic potentials for molecular simulations
RDF
A code to compute the radial distribution function
seing
Molecular fingerprints computation for machine learning applications
TBmodels
A tool for creating and manipulating tight-binding models.
vaet
Aenet package tools for VASP
Z2Pack
A tool for calculating topological invariants.
SciPy-Recipes
Code repository for SciPy Recipes, published by Packt
QMPython
Quantum Mechanics and Schrodinger Equation Solvers in Python.
vasppy
A Python suite for manipulating VASP input and output
Julia-SoftModeTISH-DeformationPotential
TISH solver in Julia by discretisation, combined with a deformation potential estimate of Electron-Phonon coupling
ReaxFF-Optimization
Training code used to optimize reaxff force field (via LAMMPS)