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airebo-m

Source files for implementation of the AIREBO-M interatomic potential

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

alias-free-gan

Alias-Free GAN project website and code

alignn

Atomistic Line Graph Neural Network

alphafold

Open source code for AlphaFold.

altacv

Yet another alternative curriculum vitae/résumé class with LaTeX

amset

Electronic transport properties from first-principles calculations

annotated_latex_equations

Examples of how to create colorful, annotated equations in Latex using Tikz.

apbs

Software for biomolecular electrostatics and solvation calculations

app4triqs

A skeleton for TRIQS-based applications

applied-ai-for-materials

Course materials for "Applied AI for Materials Science and Engineering"

applied-deep-learning

Applied Deep Learning

applied-natural-language-processing-csci544-20201

Assignments for the 4.0 unit course taken at USC Department of Computer Science as part of my Masters degree

apptainer

Apptainer: Application containers for Linux

arpack-ng

Collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.

arxiv-latex-cleaner

arXiv LaTeX Cleaner: Easily clean the LaTeX code of your paper to submit to arXiv

asap

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

asciimol

Curses based ASCII molecule viewer for linux terminals.

ase-espresso

ase interface for Quantum Espresso

atom_manipulation_with_rl

atomate

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

atomate2

atomate2 is a library of computational materials science workflows

atomistic-simulation

A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

atomistica

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

atomsk

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

autograd

Efficiently computes derivatives of numpy code.

automatminer

An automatic engine for predicting materials properties.

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

awesome-cpp

A curated list of awesome C++ (or C) frameworks, libraries, resources, and shiny things. Inspired by awesome-... stuff.