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ab-initio-thermodynamics-of-water

“Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

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.

aceregistry

Our registry for ACE Julia packages under development

active_lattice

adaptivemd

A python framework to run adaptive Markov state model (MSM) simulation on HPC resources

aenet

Atomic interaction potentials based on artificial neural networks

aenet-lammps

Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)

alpscore

Core ALPS libraries

anesthetic

Nested Sampling post-processing and plotting

ase-atomistic-potential-tests

Automatically exported from code.google.com/p/ase-atomistic-potential-tests

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 -

automag

Automatic search for the most stable magnetic state of a given structure

automatminer

An automatic engine for predicting materials properties.

bayesmultiscale

A Bayesian multiscale deep learning framework for flows in random media

benchmarks

blasa

Bond Lattice Sampling and Analytical Approximation

branchexercisepart1

reproduce the workflow set out by GJB on his training on branches

bsplinelab

Implementation of B-Splines in Python for various geometries

buildenv

bulkdevitrification

LAMMPS input script to study bulk devitrification

calphy

A Python library and command line interface for automated free energy calculations

catalyticfoam

Computational Fluid Dynamics framework for heterogeneous reacting flows

ce-tddft

Real-time TDDFT for Quantum-Espresso

cell2mol

chebfun

Chebfun: numerical computing with functions.

cif-parsing-benchmark

Evaluate performance of python libraries for parsing CIF files containing several hundreds of atoms.

clst_order

Multi-point order parameters used to quantify chemical ordering in crystal systems.

clustergb