GitHub topics: abinitio-simulations
spindynamics/TBKOSTER
Tight-Binding Kernel of Objets for SpinTronics Enhanced Research
Language: Fortran - Size: 38.5 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 5 - Forks: 5
ftherrien/VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
Language: Python - Size: 54.7 KB - Last synced at: 10 days ago - Pushed at: 3 months ago - Stars: 56 - Forks: 8
Sampa-USP/QuantumComputing
The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.
Language: Jupyter Notebook - Size: 37.1 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 2 - Forks: 1
MineralsCloud/Express.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
Language: Julia - Size: 5.67 MB - Last synced at: 8 days ago - Pushed at: 5 months ago - Stars: 29 - Forks: 1
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 311 KB - Last synced at: about 1 month ago - Pushed at: 4 months ago - Stars: 12 - Forks: 2
MineralsCloud/QuantumESPRESSO.jl
This package could handle the interaction with Quantum ESPRESSO software
Language: Julia - Size: 1.04 MB - Last synced at: 8 days ago - Pushed at: 6 months ago - Stars: 2 - Forks: 0
piti-diablotin/qAgate
Qt interface for agate: https://github.com/piti-diablotin/agate
Language: C++ - Size: 1.29 MB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 6 - Forks: 10
pthibaud/docker-DFT
Docker image for DFT and MD codes
Language: Dockerfile - Size: 49.8 KB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 0 - Forks: 1
MineralsCloud/AbInitioSoftwareBase.jl
Provides a common API that shared by some ab initio software
Language: Julia - Size: 1020 KB - Last synced at: 23 days ago - Pushed at: 6 months ago - Stars: 2 - Forks: 1
ezpzbz/aiida-orca
AiiDA Plugin for ORCA
Language: Python - Size: 2.07 MB - Last synced at: 3 days ago - Pushed at: almost 2 years ago - Stars: 7 - Forks: 4
NellieAT/CompChemThesis
Clean yet flexible MSc thesis template (developed in LaTeX via Sublime Text 3) intended for computational chemists
Size: 227 KB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0
juferafo/w2k_w90_py
WIEN2k and Wannier90 Python Package
Language: Python - Size: 15.5 MB - Last synced at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 0 - Forks: 0
pawelgoj/pyMayCoor
Software for processing Mayer bond orders.
Language: Python - Size: 11.3 MB - Last synced at: 28 days ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0
sufyanshk/scripts
VASP structure relaxations bash and gnuplot scripts.
Language: Shell - Size: 43.9 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 2
Bhattacharya-Lab/DConStruct
Hybridized distance- and contact-based hierarchical protein folding
Language: Python - Size: 371 KB - Last synced at: 5 months ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 0
gabriele16/osmotic_transport_scaling_laws
Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations
Language: Jupyter Notebook - Size: 277 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0
rohkeaID/elk-w90-improved
An interface for ELK-Wannier90 calculations
Language: Fortran - Size: 7.03 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 13 - Forks: 7
rashidrafeek/Quantum-ESPRESSO-scripts
Python scripts to postprocess Quantum Espresso calclations.
Language: Python - Size: 26.4 KB - Last synced at: about 2 years ago - Pushed at: about 5 years ago - Stars: 10 - Forks: 4
SotaYoshida/BCGP_ECI
BCGP_ECI(Bayesian Constrained Gaussian Proocess model for Extrapolations in CI methods)
Language: Julia - Size: 130 KB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 4 - Forks: 0
