Pinned Repositories
MatSE580GuestLectures
Two guest lectures for MatSE580 at PSU to cover basics of (1) materials data manipulation, (2) storage, and (3) running ML methods on them.
pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
Crystallography
Jupyter Notebook Crash Coarse for crystallography
intro_machinelearning
Introduction to Machine Learning
intro_python
Scientific Computing with Python
mdwc3
A Python library for ab-initio molecular dynamics simulations
ParFit
ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.
PyChemia
Python Materials Discovery Framework
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.
pyprocar
A Python library for electronic structure pre/post-processing
amireskanlou's Repositories
amireskanlou/mongo-python-driver
PyMongo - the Official MongoDB Python driver
amireskanlou/BestPractices
Things that you should (and should not) do in your Materials Informatics research.
amireskanlou/MaterialsInformatics
MSE5540/6640 Materials Informatics course at the University of Utah
amireskanlou/moose
Multiphysics Object Oriented Simulation Environment
amireskanlou/ExaConstit
A crystal plasticity FEM code that runs on the GPU
amireskanlou/BetaZero.jl
Belief-state planning for POMDPs using learned approximations
amireskanlou/Introduction-to-Julia
Learn the language basics in this 10-part course.
amireskanlou/Decision-Making-Under-Uncertainty
Decision making under uncertainty using the POMDPs.jl ecosystem taught by Robert Moss
amireskanlou/dfttk
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
amireskanlou/CASMcode
First-principles statistical mechanical software for the study of multi-component crystalline solids
amireskanlou/combustion_toolbox
A MATLAB-GUI based open-source tool for solving gaseous combustion problems
amireskanlou/MatSE580GuestLectures
Two guest lectures for MatSE580 at PSU to cover basics of (1) materials data manipulation, (2) storage, and (3) running ML methods on them.
amireskanlou/pycalphad
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
amireskanlou/ESPEI
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
amireskanlou/POMDPproblems
Repository of POMDP problems in ecology, biosecurity and epidemiology
amireskanlou/q-e
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
amireskanlou/burai
BURAI, a GUI system of Quantum ESPRESSO
amireskanlou/PSU-MatSE410
amireskanlou/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.
amireskanlou/MATSE580-homework
amireskanlou/MATSE580-pycalphad
amireskanlou/pyprocar
A Python library for electronic structure pre/post-processing
amireskanlou/Crystallography
Jupyter Notebook Crash Coarse for crystallography
amireskanlou/PyChemia
Python Materials Discovery Framework
amireskanlou/intro_python
Scientific Computing with Python
amireskanlou/mdwc3
A Python library for ab-initio molecular dynamics simulations
amireskanlou/intro_machinelearning
Introduction to Machine Learning
amireskanlou/quickintro_machinelearning
Quick Introduction to Machine Learning
amireskanlou/VASP_Scripts
amireskanlou/VASPKIT_manual
VASPKIT_manual markdown source!