Raghu's repositories
NumericalMethods
Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.github.io/teaching.html)
abinitio-methods
Lecture materials for: Ab initio methods in solid state physics.
DataScience2023
Contains Jupyter notebooks and other materials prepared for the course Introduction to Data Science
ExcitedStatesQM8
Electronic spectra of 21786 QM8 molecules
Advanced_Jobflow_Tutorial
This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
carmm
Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models
CompChemToolBox
The repository collects short codes used in our group for various miscellaneous #compchem tasks.
coulson
Python code for HĂĽckel and Pariser-Parr-Pople molecular orbital theory
CSB
Material for Computing Skills for Biologists
matbench
Matbench: Benchmarks for materials science property prediction
nm2023
Material for the course, Numerical Methods, 2023
NumMethods
A template project to test "ChooChoo the Checklist Tool" for the NM course
phonons_tutorial
Ab-initio phonons tutorial for TDEP 2023 at Linkoping
pyscf
Python module for quantum chemistry
QE-exercises
Planning to collect some QE calculations here
raghurama123
for pages
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
ROHF_W1_Molpro
Details of W1 calculations done for our paper: Phys. Chem. Chem. Phys., 2023, 25, 27302-27320 (https://doi.org/10.1039/D3CP03598K)
SchNet
SchNet - a deep learning architecture for quantum chemistry
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
serenity
The release-only repository of the subsystem focused quantum chemistry code Serenity
smol
Statistical Mechanics on Lattices
superHEAT
Repo to help with generating superHEAT calculations and tests
TChem
TChem - A Software Toolkit for the Analysis of Complex Kinetic Models
tdep-tutorials
TDEP Tutorials
uf3
UF3: a python library for generating ultra-fast interatomic potentials