#
ab-initio
Here are 49 public repositories matching this topic...
pyiron - an integrated development environment (IDE) for computational materials science.
python
dft
simulation
ide
molecular-dynamics
vasp
hdf5
lammps
development-environment
ab-initio
ase
pyiron
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May 17, 2022 - Jupyter Notebook
Curated list of known efforts in materials informatics
data-science
awesome
materials
chemistry
crystallography
awesome-list
crystal-structure
materials-science
ab-initio
materials-informatics
materials-platform
phase-diagram
phase-diagrams
atomistic-simulations
materials-discoveries
materials-design
materials-genome
materials-data
computational-materials
computational-materials-engineering
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Mar 28, 2022
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.
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Nov 9, 2021 - Fortran
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
gulp
open-source
science
cheminformatics
vasp
atomic-design
lammps
cif
physics-simulation
materials-science
ab-initio
quantum-espresso
file-conversion
atomistic-simulations
siesta
dislocation
polycrystal
atomeye
ovito
crystal-builder
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Updated
May 19, 2022 - Fortran
A plugin to AiiDA for running simulations with VASP
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Updated
May 19, 2022 - Python
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
machine-learning
topology
neural-network
hpc
pdb
protein-structure
dataset
ab-initio
amino-acids
denovo
protein-design
rmsd
denovo-design
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Updated
Jan 3, 2022 - Python
Python framework for generating and validating pseudo potentials
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Updated
Apr 19, 2022 - HTML
Materials informatics framework for ab initio data repositories
materials
vasp
crystallography
crystal-structure
materials-science
ab-initio
materials-informatics
quantum-espresso
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Updated
Feb 4, 2022 - Python
RosettaDesign using PyRosetta
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Aug 22, 2019 - Python
Efficient parallel quantum chemistry DMRG in MPO formalism
quantum-chemistry
matrix-product-states
dmrg
ab-initio
pyscf
density-matrix-renomalization-group
mrci
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Updated
May 20, 2022 - C++
A Python module for scripting with Q-Chem
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Updated
Apr 13, 2022 - Python
An interface for ELK-Wannier90 calculations
dft
hpc
physics
elk
vasp
density-functional-theory
ab-initio
quantum-espresso
wannier90
wien2k
abinitio-simulations
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Updated
Oct 13, 2020 - Fortran
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
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Feb 12, 2022 - Python
A library of density matrix embedding theory (DMET).
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Apr 25, 2022 - Python
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).
machine-learning
vasp
crystallography
cif
crystal-structure
poscar
materials-science
ab-initio
materials-informatics
physical-properties
random-forest-regressor
mpds-api
mpds-platform
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Sep 23, 2021 - HTML
A script that computationally designs a vaccine
protein-data-bank
protein-structure
scaffold
motif
ab-initio
receptor
vaccine
scaffold-protein
covid-19
sars-cov-2
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Updated
Jan 9, 2022 - Python
VASP Syntax for the VIM editor
vim
vim-plugin
quantum
quantum-mechanics
vasp
quantum-chemistry
ab-initio
vim-syntax
quantum-chemistry-programs
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Feb 13, 2019 - Vim script
A bash script for an automated Rosetta Abinitio folding simulation on an HPC
hpc
proteins
job-scheduler
plotting
score
ab-initio
rosetta
pbs
protein-folding
rosetta-abinitio
sari
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Updated
Aug 29, 2020 - Shell
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
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Updated
Feb 6, 2022 - Python
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
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May 24, 2019 - Fortran
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
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Apr 11, 2021 - MATLAB
Semiemperical quasiharmonic thermal elasticity
python
elasticity
scientific-computing
phonon
scientific
solid-state-physics
ab-initio
high-pressure
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Apr 1, 2022 - Python
Very fast XML parser for DFT outputs produced with the VASP, Vienna Ab initio Simulation Package
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Dec 21, 2019 - Python
T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio
first-principles
electronic
vasp
transport
boltzmann
charge
ab-initio
lorenz
resistivity
pythtb
seebeck
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Nov 21, 2019 - Python
Yet another cloud computing scheduler for the high-throughput cloud scientific simulations
python
azure
scheduler
materials-science
ab-initio
materials-informatics
upscale
hetzner
queues
azure-cloud-services
azure-api-management
hetzner-cloud
hetzner-api
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May 20, 2022 - Python
A parallel Fortran program for calculation of ro-vibrational energy levels and lifetimes of ABA-molecules.
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Mar 28, 2022 - Fortran
Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine
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Dec 8, 2021 - Python
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As it says, move away from keeping
n_bandsfixed during the SCF.