Tight-binding package written in Julia

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

Extended DeepH (xDeepH) method for magnetic materials.

Quantum Monte Carlo package, TurboRVB

Sparse Gaussian Process Potentials

Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures

Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

A modern DFT + DMFT computation framework

Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

`orbkit` is a JAX-compatible toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using Python and JAX.

jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) methods. jQMC achieves high-performance computations especially on GPUs.

Python wrappers for TurboRVB

Hop.jl has been renamed to HopTB.jl and moved to https://github.com/HopTB/HopTB.jl

VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

A Julia package that provides operations of a database with pseudopotential datasets

Study of molecular motion of Glycerol using NMR modeling and simulations

Input files and the coordinate file (in XYZ format) for simulating the β-TaON (100)/Water interface, as studied in the paper "Molecular Insights into the Water Dissociation and Proton Dynamics at the β-TaON (100)/Water Interface."

This repository contains all material related to the project done as a part of the course Computational Systems Biology (BT5240) in the Spring 2020 semester.

The command-line interface of Express.jl