frssp Goto Github PK

2019-defect-tolerance

Code from the 2019 Final Year Project

abinit-grp-develop

Internal development version of abinit

aiida-core

The official repository for the AiiDA code

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

allegro-heatflux

atlc

Trap-limited conversion efficiency + absorption coefficient

awesome-kesterite-papers

awesome-nonradiative-recombination-papers

A curated list of nonradiative recombination papers

awesome-paper-list

A curated list of repositories in which many NLP/CV/ML papers and related area resources are collected.

awesome-productivity

A curated list of delightful productivity resources.

brooglie

Solve the {1,2,3}D time-independent Schrödinger equation for a single particle.

bz_plot

Brillouin zone plot

catkit

General purpose tools for high-throughput catalysis

cplapy

A 3D plotting tool for cplap.

frssp.github.io

My homepage

gaussian_log_file_converter

Convert Gaussian optimization output (.log) file to xyz or gjf file

github-paper

Plos in Computational Biology paper related with github for researchers, code, source and document

hefei-namd

ab-initio nonadiabatic molecular dynamics program

librascal

A scalable and versatile library to generate representations for atomic-scale learning

modemap

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

nanowire_unfold

band unfolding for nanowires

pair_allegro-heatflux

pretty-putty

Pretty PuTTY

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.

pypolyhedron

Python3 support for PyPolyhedron by Pearu Peterson from http://cens.ioc.ee/projects/polyhedron/

sc-fermi

Calculates self-consistent Fermi level given defect formation energies and the density of states.

shields

Concise, consistent, and legible badges in SVG and raster format

shockley-queisser-limit

Calculation and visualization tools for theoretical solar cell efficiencies based on the Shockley Queisser limit with options to change temperature, light intensity, and radiative efficiency

sk_tb

Slater Koster tight binding

sumo

Heavyweight plotting tools for ab initio calculations