ab-initio-simulations

There are 1 repository under ab-initio-simulations topic.

DeepH-pack
mzjb / DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
deeph hamiltonian dft julia pytorch equivariant-network density-functional-theory first-principles-calculations physics ab-initio-simulations
Language:Python 184
quantumVITAS / quantumVITAS
Quantum Visualization Interacting Toolkit for Ab-initio Simulations
javafx ab-initio-simulations quantum-espresso graphical-user-interface
Language:Java 63
HopTB / HopTB.jl
Tight-binding package written in Julia
ab-initio-simulations condensed-matter-physics tight-binding
Language:Julia 46
elphbolt
nakib / elphbolt
A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
boltzmann-transport drag-effect electron-phonon-coupling phonon-phonon-coupling coarray-fortran ab-initio-simulations thermal-conductivity charge-conductivity thermoelectricity gpu-acceleration openacc opencoarrays
Language:Fortran 36
mzjb / xDeepH
Extended DeepH (xDeepH) method for magnetic materials.
deeph hamiltonian dft pytorch equivariant-network density-functional-theory first-principles-calculations physics ab-initio-simulations
Language:Python 28
sissaschool / turborvb
Quantum Monte Carlo package, TurboRVB
ab-initio-simulations electronic-structure quantum-monte-carlo turborvb
Language:Fortran 28
amirhajibabaei / AutoForce
Sparse Gaussian Process Potentials
physics chemistry machinelearning gaussian-processes sparse-gaussian-processes density-functional-theory molecular-dynamics-simulation ab-initio-simulations metadynamics metadynamics-simulations
Language:Python 25
MineralsCloud / QuantumESPRESSOBase.jl
Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.
julia-package quantum-espresso materials-science physics ab-initio-simulations
Language:Julia 13
gmp007 / smatool
Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
ab-initio-simulations first-principles-calculations first-principles-molecular-dynamics strength-of-materials tensile-test-data-analysis energy-storage-capacity indentation-strength
Language:Python 11
aimat-lab / NNsForMD
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
neural-network potentials molecular-dynamics ab-initio-simulations excited-states machine-learning
Language:Python 10
kousuke-nakano / turbogenius
Python wrappers for TurboRVB
ab-initio-simulations electronic-structure python quantum-monte-carlo turborvb
Language:Python 6
Hop-developers / Hop.jl
Hop.jl has been renamed to HopTB.jl and moved to https://github.com/HopTB/HopTB.jl
ab-initio-simulations condensed-matter-physics tight-binding
Language:Julia 5
nuwan-d / ab_initio_md_polymer
VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.
vasp ab-initio-simulations molecular-dynamics
3
shry-project / SHRY
SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.
ab-initio-simulations electronic-structure high-entropy-alloys high-performance-computing
Language:Python 3
MineralsCloud / ExpressCommands.jl
The command-line interface of Express.jl
ab-initio-simulations cli command-line-tool julia-package quantum-espresso workflows
Language:Julia 2
amirhajibabaei / easy-meta-md
symbolic collective variable definitions and automation of metadynamics
metadynamics metadynamics-simulations molecular-dynamics ab-initio ab-initio-simulations molecular-dynamics-simulation free-energy
Language:Python 1
huangli712 / Zen
A Modern DFT + DMFT Computation Framework
density-functional-theory dynamical-mean-field-theory strongly-correlated-systems ab-initio-simulations
Language:Fortran 1
MineralsCloud / Pseudopotentials.jl
A Julia package that provides operations of a database with pseudopotential datasets
pseudopotentials database julia-package ab-initio-simulations quantum-espresso
Language:Julia 1
ninjab3381 / nmr_glycerol
Study of molecular motion of Glycerol using NMR modeling and simulations
nmr nmr-spectroscopy glycerol modeling simulations simulation-modeling molecular-dynamics montavistahighschool niranjan-bhatia physics chemistry materials-science materials-engineering-student research research-project materials-engineering spectroscopy molecular-simulation ab-initio-simulations larmor-frequency
Language:Python 1
sowmyamanojna / Ab-initio-Synthesis-of-Amino-Acids
This repository contains all material related to the project done as a part of the course Computational Systems Biology (BT5240) in the Spring 2020 semester.
ab-initio-simulations urey-miller bt5240 iitm
Language:HTML 0