Pinned Repositories
aimd
applied-deep-learning-resources
A collection of research articles, blog posts, slides and code snippets about deep learning in applied settings.
BatteryML
bayes-drt
Hierarchical Bayesian methods for inversion of electrochemical impedance spectroscopy (EIS) data
q-e
Mirror of the Quantum ESPRESSO repository
SOFTX_2019_387
M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019303966
T_extract_OSZICAR_AIMD_VASP
when you do MD (e.g. AIMD using VASP with canonical ensemble), you will get many data in the OUTCAR and OSZICAR files. One of them is the temperature that you may need to plot vs time to see if equilibriation happens or not. To extract only T from the files requires you to write simple commands. Here, I attach these commands.
mbmkeffat's Repositories
mbmkeffat/T_extract_OSZICAR_AIMD_VASP
when you do MD (e.g. AIMD using VASP with canonical ensemble), you will get many data in the OUTCAR and OSZICAR files. One of them is the temperature that you may need to plot vs time to see if equilibriation happens or not. To extract only T from the files requires you to write simple commands. Here, I attach these commands.
mbmkeffat/q-e
Mirror of the Quantum ESPRESSO repository
mbmkeffat/SOFTX_2019_387
M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. To cite this software publication: https://www.sciencedirect.com/science/article/pii/S2352711019303966
mbmkeffat/aimd
mbmkeffat/BatteryML
mbmkeffat/bayes-drt
Hierarchical Bayesian methods for inversion of electrochemical impedance spectroscopy (EIS) data
mbmkeffat/cantera
Chemical kinetics, thermodynamics, and transport tool suite
mbmkeffat/CFDPython
A sequence of Jupyter notebooks featuring the "12 Steps to Navier-Stokes" http://lorenabarba.com/
mbmkeffat/computational-thermo
This is a collection of examples in computational thermodynamics.
mbmkeffat/dash-materialsintelligence
mbmkeffat/EISFitting
This is the code to reliably fit Impedance Spectra, related to the article "Analysis of Thousands of Electrochemical Impedance Spectra of Lithium-ion Cells through a Machine Learning Inverse Model"
mbmkeffat/espresso
Notes and tutorials on density functional theory calculations using Quantum Espresso.
mbmkeffat/fem-book
mbmkeffat/FreeFem-modules
A collection of mathematically validated modules (EDP) for FreeFEM
mbmkeffat/ImpedanceAnalyzer
An open-source, web-based application for analyzing electrochemical impedance data!
mbmkeffat/lammps
Public development project of the LAMMPS MD software package
mbmkeffat/lammps-tutorials
LAMMPS tutorials for Beginners
mbmkeffat/mat2vec
Supplementary Materials for Tshitoyan et al. "Unsupervised word embeddings capture latent knowledge from materials science literature", Nature (2019).
mbmkeffat/matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
mbmkeffat/Matlab_Real_Space
Electronic structure code for molecules and clusters
mbmkeffat/matscholar
Public API for the Materials Scholar database
mbmkeffat/matscholar-web
Code for the Materials Scholar website
mbmkeffat/mdcluster
This repo contains matlab code for performing density based clustering analysis
mbmkeffat/propnet
A knowledge graph for Materials Science.
mbmkeffat/pybliometrics
Python-based API-Wrapper to access Scopus
mbmkeffat/PyEIS
PyEIS: A Python-based Electrochemical Impedance Spectroscopy simulator and analyzer
mbmkeffat/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.
mbmkeffat/pymatgen-diffusion
This add-on to pymatgens provides tools for analyzing diffusion in materials.
mbmkeffat/Quantum-Espresso-Tutorial-2019-Projects
mbmkeffat/universal-battery-database
Open source Li-ion data management and modelling software