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3d_cube

The repository contains a set of python codes which are responsible for generation and investigation of a 3D cubic structure of ferroelectric ceramics using the FlexPDE which solved kinetic and Laplace's equations.

abipy

Open-source library for analyzing the results produced by ABINIT

aimd

alwsl

Install archlinux as the WSL (Windows Subsystem for Linux) host.

amset

Electronic transport properties from first-principles calculations

ascii-phonons

Blender extensions for illustrations of phonons

atomai

Deep and Machine Learning for Microscopy

atomate

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

atomistica

Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

automatminer

An automatic engine for predicting materials properties.

awesome-deep-learning

A curated list of awesome Deep Learning tutorials, projects and communities.

band_unfolding

BandUP: Band Unfolding code for Plane-wave based calculations

berrypi

Software to study polarization of crystalline solids with density functional all-electron package

bioblender

AddOn for Blender to do molecular work

boltztrap_tools

BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA

build-instructions

Contains build scripts and instructions for software on a variety of UK HPC resources

calypso

Calypso performs magnetohydrodynamics (MHD) simulation in a rotating spherical shell, modeled as Boussinesq fluid driven by thermal or compositional buoyancy.

casmcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

chemdash

Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments

comsol

cplap

CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of the constituent elements' chemical potentials within which it is stable, in comparison with competing phases and the elemental forms.

custodian

A simple, robust and flexible just-in-time job management framework in Python.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

defect-formation-calculation

deoldify

A Deep Learning based project for colorizing and restoring old images (and video!)

depix

Recovers passwords from pixelized screenshots

dft-book

A book on modeling materials using VASP, ase and vasp

diffstress

A tool to obtain tensorial stress states from lattice-strains using fully anisotropic diffraction elastic constants

dmftwdft

A framework to treat strongly correlated materials using beyond-DFT methods

dpgen

The deep potential generator