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100-days-of-ml-code

100-Days-Of-ML-Code中文版

1st_vaspkit_cup

Source codes of the 1st VASPKIT-PAPATERA CUP Awards

2019_workshop

2020_webinar

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

abiconfig

Configuration files to configure/compile Abinit

abiflows

High-throughput calculations with Abinit

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

abipy

Open-source library for analyzing the results produced by ABINIT

abitutorials

Abinit tutorials based on AbiPy

aflow

Python API wrapping the AFLUX API language for AFLOW library.

aflowlib_analytics

Set of tools to extract entire compound records from the AFLOWLIB repository of ab initio calculations.

aiida_core

The official repository for the AiiDA code

aimd

aimd-1

This is a set of Matlab scripts that can plot MSD graph and calculate the diffusivity using XDATCAR files from VASP

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

amorpack

Amorphous packing

amset

Electronic transport properties from first-principles calculations

ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

atomate

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

atomiccontributions

Vizualisation of Atomic Contributions to Phonon Modes

atomisticfileconversion-perl5

Perl modules for moving data between Materials Studio, VASP and other programs

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

auto-sklearn

Automated Machine Learning with scikit-learn

autokeras

AutoML library for deep learning

automatminer

An automatic engine for predicting materials properties.

auxiliary_scripts_for_vasp

Some auxiliary scripts for the post-process of vasp calculations

awesome-python-chemistry

A curated list of Python packages related to chemistry

bandstructure_with_colors

band structure with colormaps

bandstructureplots

Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.