srikanth-divi

Chemical-Engineering

Calculations for Diffusion Reactors and Numerical Methods in ChemE

MATLAB_ChemicalEngineeringMathMethodsProjects

.matplotlib

My Matplotlib configuration

py-vasp-tool

Some tools written in python for personal use of vasp

lattice-generator

Simple generator for supper lattice coordinates. Useful for the molecule presentation

Crystal_structures

A collection of crystal structures from first-principles simulations

hybrid-perovskites

DFT optimised crystal structures of inorganic and hybrid halide perovskites

atomate2

atomate2 is a library of computational materials science workflows

fireworks

The Fireworks Workflow Management Repo.

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

vasp

New ASE compliant Python interface to VASP

atomate-gui

GUI for atomate

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

beautiful-atoms-api

Blendase is a Python package for drawing and rendering atoms, molecules and crystal using blender.

pycse

Python computations in science and engineering

pycse

Python computations in science and engineering

ml_catalysis_tutorials

vasp-interactive

CFDPython

A sequence of Jupyter notebooks featuring the "12 Steps to Navier-Stokes" http://lorenabarba.com/

LAMMPS_builder

Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab

emc-pypi

Python interface for Enhanced Monte Carlo (EMC)

RASPA2

NO LONGER UPDATED. Use the official repository.

lammps_examples

Music-code

Code for the Molecular Simulation Code (Music)

Materials-Modeling

This is a collection of LAMMPS code for energy minimizations and Thermal annealing of Perovskite HeteroStructures

PerovskiteMAFAPbBrI3

Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles

5th_workshop_MachineLearning

Public GitHub repository for 5th i-CoMSE workshop on Machine Learning for Molecular Science

DFT_summer_2022

Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop

mcmd_summer_2022

Repository for material from the 2020 MC/MD Summer Workshop