ab-initio-simulations

There are 23 repositories under ab-initio-simulations topic.

  • DeepH-pack

    mzjb/DeepH-pack

    Deep neural networks for density functional theory Hamiltonian.

    Language:Python29366659

  • quantumVITAS/quantumVITAS

    Quantum Visualization Interacting Toolkit for Ab-initio Simulations

    Language:Java74151213

  • HopTB/HopTB.jl

    Tight-binding package written in Julia

    Language:Julia584812
  • elphbolt

    nakib/elphbolt

    A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

    Language:Fortran53813831

  • mzjb/xDeepH

    Extended DeepH (xDeepH) method for magnetic materials.

    Language:Python38335

  • sissaschool/turborvb

    Quantum Monte Carlo package, TurboRVB

    Language:Fortran316408

  • amirhajibabaei/AutoForce

    Sparse Gaussian Process Potentials

    Language:Python2751313

  • 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

    Language:Python22113

  • MineralsCloud/QuantumESPRESSOBase.jl

    Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.

    Language:Julia141100

  • 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.

    Language:Python14141

  • huangli712/Zen

    A modern DFT + DMFT computation framework

    Language:Julia12101

  • aimat-lab/NNsForMD

    Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

    Language:Python11206

  • kousuke-nakano/jQMC

    jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) methods. jQMC achieves high-performance computations especially on GPUs.

    Language:Python80

  • kousuke-nakano/orbkit

    `orbkit` is a JAX-compatible toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using Python and JAX.

    Language:Python71

  • kousuke-nakano/turbogenius

    Python wrappers for TurboRVB

    Language:Python6232

  • Hop-developers/Hop.jl

    Hop.jl has been renamed to HopTB.jl and moved to https://github.com/HopTB/HopTB.jl

    Language:Julia5100

  • nuwan-d/ab_initio_md_polymer

    VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.

    4100

  • MineralsCloud/ExpressCommands.jl

    The command-line interface of Express.jl

    Language:Julia223

  • QuantumDynamicsLab/PES2MP

    Psi4 based Potential energy surface for 1D/2D/4D collisions; TensorFlow (neural networks) Augmenting; Curve Fitting And Multipole Expansion with GUI Interface

    Language:Python2100

  • MineralsCloud/Pseudopotentials.jl

    A Julia package that provides operations of a database with pseudopotential datasets

    Language:Julia145

  • ninjab3381/nmr_glycerol

    Study of molecular motion of Glycerol using NMR modeling and simulations

    Language:Python1100

  • mandal13/TaON_100_Water

    Input files and the coordinate file (in XYZ format) for simulating the β-TaON (100)/Water interface, as studied in the paper "Molecular Insights into the Water Dissociation and Proton Dynamics at the β-TaON (100)/Water Interface."

    0100

  • 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.

    Language:HTML0100