A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
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Updated
Apr 12, 2024 - Python
A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
Master's Project on Geometric multigrid preconditioners for the Poisson problem using the deal.II FEM library
Modular package for atomistic simulations based on Python.
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
Generate, naively, an atomic polycrystalline sample.
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
Mechanical AFM (implementation based on Hapala et al., Phys. Rev. B, 90:085421, 2014)
Fully loaded atomistic modeling environment
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
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.
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 interface for SIMPSON
basic monte carlo and molecular dynamics
ASE-compatible calculator for DFTK
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