codes and guides to generate the results used in the paper "AI-driven prediction of SARS-CoV-2 variant binding trends from atomistic simulations"
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Updated
Jun 4, 2021 - Jupyter Notebook
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.
LAMMPS compute to obtain the per-atom vector from atom to centroid of Voronoi cell.
Generate, naively, an atomic polycrystalline sample.
Grand canonical optimization of grain boundary phases.
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
Fully loaded atomistic modeling environment
Modular package for atomistic simulations based on Python.
Spring
Ionic Dynamics on GPU (variant of atomistic simulation for ionic crystals like UO2, CaF2, etc.)
basic monte carlo and molecular dynamics
A series of recipes and tutorials on how to use python scripting with OVITO
Scripts related to the General Utility Lattice Program
A python package for fast building amorphous solids and liquid mixtures from https://materialsproject.org computed structures and machine learning interatomic potentials
ASE-compatible calculator for DFTK
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
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
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