atomistic-modelling

There are 1 repository under atomistic-modelling topic.

• MorrowChem / RingsStatisticsMatter.jl

  Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

  amorphous-materialsatomic-simulationatomic-simulation-environmentchemistrycomputational-chemistrycomputational-physicsmaterials-scienceatomistic-modellingatomistic-simulations
  Language:Julia 12

• CederGroupHub / WFacer

  Modulated automation of cluster expansion based on atomate2 and Jobflow

  atomistic-modellingcluster-expansionlattice-thermodynamicsstatistical-mechanics
  Language:Python 11

• sedaoturak / Quantum_Espresso_Colab

  This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

  atomistic-modellingatomistic-simulationscolab-notebookelectronic-structuregoogle-colabgoogle-colab-notebookgoogle-colaboratorymaterials-informaticsmaterials-modellingmaterials-sciencequantum-chemistryquantum-espressoquantum-mechanincs
  Language:Jupyter Notebook 8
• KIMERA

  hegoimanzano / KIMERA

  KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution

  kimeramineral-dissolutionkinetic-monte-carloatomistic-simulationsatomistic-modelling
  Language:C++ 7

• emmo-repo / domain-atomistic

  Domain ontology for atomistic and electronic modelling

  electronic-modellingatomistic-modellingontology
  Language:Python 2

• shuix007 / EIP4NNPotentials

  Code and experiments accompanying our paper Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties at NeurIPS 2022

  atomistic-modellingmachine-learningmaterial-scienceperiodic-boundary-conditions
  Language:Python 2

• simantalahkar / poly-tr-mechanism

  This repository contains the LAMMPS and python scripts created from the ground-up, along with the most important data, to conduct a thorough analysis of the Thermal Rectification (TR) in semi-stochastically generated atomistic models of polycrystalline graphene with graded grain size variation - using Molecular Dynamics & mapping of phonon modes.

  atomistic-modellingdata-analysisgraphenemolecular-dynamicsphonon-calculationpolycrystalpythonrectificationsimulations-physicsthermal-conductivityvoronoi-tessellation
  Language:Python 2

• karpathyan / ASD2VTK

  ASD2VTK is a Python tool that enables the conversion of output data from UppASD simulations to VTK files for easy visualization and post-processing in Paraview.

  asdatomistic-modellingatomistic-simulationsmagnetizationuppasdvtk
  Language:Python 1