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matbench

Matbench: Benchmarks for materials science property prediction

miniconngo

miniConnGO: A mini code to check Connectivity preserving Geometry Optimization

moldis-group.github.io

n2p2

n2p2 - A Neural Network Potential Package

nm2023

Material for the course, Numerical Methods, 2023

normal-mode-jupyter

numericalmethods

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

nummethods

A template project to test "ChooChoo the Checklist Tool" for the NM course

numqm_basic

A mini-course offered to Undergrad physics students

nwchem

NWChem: Open Source High-Performance Computational Chemistry

ourcodingclub.github.io

The main repository for the Coding Club website

paragauss-gpl

ParaGauss GPL, V3.2.1+

phonons_tutorial

Ab-initio phonons tutorial for TDEP 2023 at Linkoping

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

pople

pople_package

Testing for pople package 0.1

pycadmium

Solve the Kohn-Sham equations on a prolate spheroidal grid.

pycadmium_examples

Documentation, examples and tutorials for CADMium

pylifes

A graduate-level elective course: Python Programming for Life Science Students

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.

pyscf

Python module for quantum chemistry

qe-exercises

Planning to collect some QE calculations here

qml

QML: Quantum Machine Learning

quantummechanics

raghurama123

for pages

reproduced-papers

A collection of IPython notebooks with reproduced numerical results of some interesting papers.

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

roflcopter

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)

rougier

Exended profile