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33 search results found

Dftk.jl ⭐ 382

Density-functional toolkit

pyiron - an integrated development environment (IDE) for computational materials science.

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

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.

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

Abacus Develop ⭐ 72

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

doped is a python package for setting up, parsing and analysing ab-initio defect calculations.

Shakenbreak ⭐ 63

Defect structure-searching employing chemically-guided bond distortions

Block2 Preview ⭐ 51

Efficient parallel quantum chemistry DMRG in MPO formalism

Aiida Vasp ⭐ 42

A plugin to AiiDA for running simulations with VASP

Pseudo_dojo ⭐ 37

Python framework for generating and validating pseudo potentials

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

Easyunfold ⭐ 26

Band structure unfolding made easy!

Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids

Materials informatics framework for ab initio data repositories

Libdmet_preview ⭐ 16

A library of density matrix embedding theory (DMET).

Rosettadesign ⭐ 15

RosettaDesign using PyRosetta

Nuhamil Public ⭐ 13

Matrix elements of NN+3N interactions based on chiral effective field theory

Aiida Kkr ⭐ 13

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

Semiemperical quasiharmonic thermal elasticity

Abinitio Dynamical Vertex Approximation

A Python module for scripting with Q-Chem

Mpds Ml Labs ⭐ 10

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Calculate thermodynamic properties of matter using phonon gas model (PGM)

Vaxdesign ⭐ 9

A script that computationally designs a vaccine

Pycrystal ⭐ 9

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

Multipurpose ab initio MD program.

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

Moleculearn ⭐ 5

Extract patterns from ab-initio molecular dynamics simulations using machine learning.

Quantum_esperanto ⭐ 5

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

Yascheduler ⭐ 5

Yet another cloud computing scheduler for the high-throughput cloud scientific simulations

Related Searches

Python Ab Initio (17)

Materials Science Ab Initio (11)

Computational Chemistry Ab Initio (9)

Vasp Ab Initio (9)

1-33 of 33 search results

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