atomistic-simulations

There are 61 repositories under atomistic-simulations topic.

  • atomistic

    Build atomistic structures such as grain boundaries with Python

    Language:Python3

  • aiida-crystal-dft

    AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

    Language:Python3

  • D2min

    Solve the d2min field of two configurations

    Language:TeX3

  • spring

    Spring

    Language:Fortran3

  • atomistic-simulation

    A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.

    Language:Python3

  • pylmpmc

    A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.

    Language:Python2

  • moladspy

    Manipulation of molecules adsorbed on a substrate.

    Language:Python2
  • ML_spike_protein

    ML_spike_protein

    codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"

    Language:Jupyter Notebook2

  • NaivePolyCrys

    Generate, naively, an atomic polycrystalline sample.

    Language:Python2

  • asedftk

    ASE-compatible calculator for DFTK

    Language:Julia2

  • atat-scripts

    Scripts related to the Alloy Theoretic Automated Toolkit

    Language:Shell2

  • smooth_trajectory

    Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory

    Language:Python2

  • atomistic_simulation

    basic monte carlo and molecular dynamics

    Language:Mathematica2

  • 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.

    Language:Python1

  • ScienceU

    Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.

    Language:Jupyter Notebook1

  • FLAME

    Fully loaded atomistic modeling environment

    Language:Fortran1

  • idgpu

    Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)

    Language:C#1

  • MechAFM

    Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)

    Language:C++1

  • openmm-tutorials

    Tutorials from OpenMM.

    Language:C

  • atomistic-toolbox

    An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen

    Language:JavaScript

  • ASEAtoms.jl

    Wrapper around ASE Atoms object following the AtomsBase interface

    Language:Julia

  • RMSD-finder

    Program to determine the minimal RMSD between two atomic configurations

    Language:Fortran

  • gulp-scripts

    Scripts related to the General Utility Lattice Program

  • Pysic

    Modular package for atomistic simulations based on Python.

    Language:Fortran

  • Dealii-Project

    Master's Project on Geometric multigrid preconditioners for the Poisson problem using the deal.II FEM library

    Language:C++