Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
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Updated
Mar 17, 2015 - C#
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)
Modular package for atomistic simulations based on Python.
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
Spring
basic monte carlo and molecular dynamics
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
Scripts related to the Alloy Theoretic Automated Toolkit
Toolkit using the Atomistic Simulation Environment (ASE)
Generate, naively, an atomic polycrystalline sample.
KIMERA: A Kinetic Monte Carlo code for Mineral Dissolution
codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"
ASE-compatible calculator for DFTK
Build atomistic structures such as grain boundaries with Python
Input file writers and output file readers for the density functional theory code CASTEP.
Fully loaded atomistic modeling environment
LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
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