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ab_polytypes

Codes, data used in our paper: Bandgaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model

abinitio-methods

Lecture materials for: Ab initio methods in solid state physics.

advanced_jobflow_tutorial

This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science

analyticalprojects

A series of jupyter notebooks to help chemistry students learn python for analytical chemistry

atmospheric-physics-notebooks

Applets for students to playfully interact with physical relationships and atmospheric models in an inquiry-based course on Atmospheric Physics.

bigqm7w

A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF

bionumpy

Python library for array programming on biological datasets. Documentation available at: https://bionumpy.github.io/bionumpy/

carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models

chem1d

chem532-electronicstructure-notes

Notes on Electronic Structure Theory (CHEM532)

chemcoord

A python module for manipulating cartesian and internal coordinates.

comp_physchem_basic

A mini-course offered to Undergrad chemistry students

compchemtoolbox

The repository collects short codes used in our group for various miscellaneous #compchem tasks.

conngo

Workflow for CONNectivity preserving Geometry Optimization

coulson

Python code for Hückel and Pariser-Parr-Pople molecular orbital theory

csb

Material for Computing Skills for Biologists

curatedqm9

curated QM9 dataset

datascience

Contains Jupyter notebooks and other materials prepared for the course Introduction to Data Science offered at TIFR Hyderabad (https://moldis-group.github.io/teaching.html)

datascience2023

Contains Jupyter notebooks and other materials prepared for the course Introduction to Data Science

datascience_interactive_python

Python interactive dashboards for learning data science

defectcorrectionsnotebook

A jupyter notebook workflow for performing post-processing finite-size corrections to periodic electronic structure calculations of charged defect supercells compatible with outputs from the software package FHI-aims.

disc2conspec

Converts a discrete set of excitation energies and oscillator strengths into a continuous spectrum

ds2021

Contains Jupyter notebooks and other materials prepared for the course Introduction to Data Science offered at TIFR Hyderabad (https://www.tifrh.res.in/~ramakrishnan/index.php/teaching/)

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

emc

Effective Mass Calculator for Semiconductors

ex-hipe-fort

Examples codes for High-Performance Fortran

excitedstatesqm8

Electronic spectra of 21786 QM8 molecules

harpy

Hartree-Fock Python

harpy-se

Semi-Empirical Hartree-Fock

hundsmallmol