Topic: ab-initio Goto Github
Some thing interesting about ab-initio
Some thing interesting about ab-initio
ab-initio,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.
Organization: abinit
Home Page: https://www.abinit.org
ab-initio,Python framework for generating and validating pseudo potentials
Organization: abinit
Home Page: http://www.pseudo-dojo.org/
ab-initio,A plugin to AiiDA for running simulations with VASP
Organization: aiida-vasp
Home Page: https://aiida-vasp.readthedocs.org/en/latest
ab-initio,VASP Syntax for the VIM editor
User: alejandrogallo
ab-initio,Vpqrs is a repo for useful scripts for ab-initio calculations.
User: alejandrogallo
ab-initio,Support for reading and using pseudopotentials in Julia
User: azadoks
Home Page: https://azadoks.github.io/PseudoPotentialIO.jl/
ab-initio,Efficient parallel quantum chemistry DMRG in MPO formalism
Organization: block-hczhai
ab-initio,A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
User: chazeon
ab-initio,Tools to build a VASP docset
User: chazeon
ab-initio,Extract patterns from ab-initio molecular dynamics simulations using machine learning.
User: davidkastner
Home Page: https://moleculearn.readthedocs.io/
ab-initio,Identify electronic allostery in ab-initio molecular dynamics simulations.
User: davidkastner
Home Page: https://quantumallostery.readthedocs.io
ab-initio,T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
User: espenfl
ab-initio,A parallel Fortran program for calculation of ro-vibrational energy levels and lifetimes of ABA-molecules.
User: gaidaiigor
ab-initio,A library of density matrix embedding theory (DMET).
Organization: gkclab
ab-initio,A Python module for scripting with Q-Chem
Organization: hauser-group
Home Page: https://hauser-group.github.io/pyQChem
ab-initio,calculate chiral nucleon-nucleon interaction matrix elements under momentum plane-wave basis, as an input for infinite nuclear matter calculations
User: hhurongzhe
ab-initio,AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Organization: judftteam
Home Page: https://aiida-fleur.readthedocs.io
ab-initio,AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Organization: judftteam
Home Page: https://aiida-kkr.readthedocs.io
ab-initio,Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Organization: judftteam
Home Page: https://www.flapw.de
ab-initio,Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Organization: judftteam
Home Page: https://jukkr.fz-juelich.de/
ab-initio,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
ab-initio,This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
User: luzihen
ab-initio,Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and Daniel Monceau.
User: madvid
ab-initio,Semiemperical quasiharmonic thermal elasticity
Organization: mineralscloud
Home Page: https://mineralscloud.github.io/cij
ab-initio,Calculate thermodynamic properties of matter using phonon gas model (PGM)
Organization: mineralscloud
Home Page: https://mineralscloud.github.io/pgm/
ab-initio,A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Organization: mineralscloud
Home Page: https://mineralscloud.github.io/qha/
ab-initio,Pseudopotential converter from upf to psp8
User: mostafa-sh
ab-initio,Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine
Organization: mpds-io
Home Page: https://mpds.io/search/ab%20initio%20calculations
ab-initio,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).
Organization: mpds-io
Home Page: https://mpds.io/materials-design
ab-initio,Multipurpose ab initio MD program.
Organization: photox
ab-initio,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
ab-initio,pyiron - an integrated development environment (IDE) for computational materials science.
Organization: pyiron
Home Page: http://pyiron.org
ab-initio,An interface for ELK-Wannier90 calculations
User: rohkeaid
ab-initio,Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
User: sarisabban
ab-initio,A bash script for an automated Rosetta Abinitio folding simulation on an HPC
User: sarisabban
ab-initio,RosettaDesign using PyRosetta
User: sarisabban
ab-initio,A script that computationally designs a vaccine
User: sarisabban
ab-initio,Ab-initio thermodynamics and Reaction Energy Profiles
User: sebagodoy
ab-initio,Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.
User: smfarzaneh
ab-initio,doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Organization: smtg-bham
Home Page: https://doped.readthedocs.io
ab-initio,Band structure unfolding made easy!
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/easyunfold/
ab-initio,Defect structure-searching employing chemically-guided bond distortions
Organization: smtg-bham
Home Page: https://shakenbreak.readthedocs.io
ab-initio,Matrix elements of NN+3N interactions based on chiral effective field theory
User: takayuki-miyagi
ab-initio,Curated list of known efforts in materials informatics = modern materials science
Organization: tilde-lab
ab-initio,Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
Organization: tilde-lab
ab-initio,Materials informatics framework for ab initio data repositories
Organization: tilde-lab
Home Page: https://db.tilde.pro
ab-initio,Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
Organization: tilde-lab
Home Page: https://mpds.io/search/ab%20initio%20calculations
ab-initio,Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
Organization: zhugroup-yale
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