Modular package for atomistic simulations based on Python.
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Updated
Sep 21, 2017 - Fortran
Modular package for atomistic simulations based on Python.
Master's Project on Geometric multigrid preconditioners for the Poisson problem using the deal.II FEM library
Scripts related to the General Utility Lattice Program
Program to determine the minimal RMSD between two atomic configurations
Wrapper around ASE Atoms object following the AtomsBase interface
An Atomistic Toolbox - A VUE.js app for having the most important parameters on your screen
Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)
Fully loaded atomistic modeling environment
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.
Generate, naively, an atomic polycrystalline sample.
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"
Scripts related to the Alloy Theoretic Automated Toolkit
A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
A python interface for SIMPSON
basic monte carlo and molecular dynamics
ASE-compatible calculator for DFTK
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
Manipulation of molecules adsorbed on a substrate.
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