Hitarth Choubisa's repositories
d-band-center
Calculate s, p or d band centers from VASP DOSCAR files using python 3
quantum-inspired-cluster-expansion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
ReactionEnergyDiagram
Tool to draw reaction energy diagrams, reaction energies and reaction energetics using Python and matplotlib
machine_learning_physics_chemistry_bootcamp
Machine learning bootcamp for quantum physics and chemistry applications
advent-of-code-2022
My tries at Advent of Code 2022 challenges
coding_exercises
Repo containing some fun coding exercises - compiled from several sources
CoPc-CNT
Optimized geometries
csc2547_uoft
Assignment solutions to CSC2547 and STA4273 at University of Toronto, Spring 2019 term
day1-test-repository
Showing how to use github
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
ece1657_uoft
ECE1657 Game Theory at UofT assignment and its solutions
effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
emukit
Fork of emukit for classification
GB-GA
Graph-based genetic algorithm
heterogeneous_vaes
Pytorch implementation of VAEs for heterogeneous likelihoods.
htem-api-examples
Python3 compatible fork of NREL HTEM library
IRNet
A General Purpose Deep Residual Regression Framework for Materials Discovery.
magpie_featurize_elements
Python module to generate chemical representations of the elements.
MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
materials_data_api_scripts
scripts to load all data from ICSD, Materials Project, and OQMD
MixedMetalOxides
DFT data and ML studies on mixed metal oxides
Optimization_partition_ising_problem
Finding optimal solutions to partition problem or Ising / QUBO problems using different classical methods such as SDP
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
quantum_SVM
Theory and code repository for quantum SVM and its implementation
roost
Representation Learning from Stoichiometry