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.
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Updated
Apr 18, 2024 - Python
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.
A Python library for the easy implementation of atomistic Monte Carlo algorithms for simulations with LAMMPS.
A python interface for SIMPSON
Script to smooth xyz and cube file trajectories. Applies spline interpolation to the trajectory
Manipulation of molecules adsorbed on a substrate.
A collection of Python code for setting up and harvesting results from CASTEP and LAMMPS simulations.
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
Build atomistic structures such as grain boundaries with Python
A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
Grand canonical optimization of grain boundary phases.
Input file writers and output file readers for the density functional theory code CASTEP.
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
A cookbook wtih recipes for atomic-scale modeling of materials and molecules
Toolkit using the Atomistic Simulation Environment (ASE)
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Python tool to manipulate Gaussian cube files
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
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