Marcello Sega's repositories
pytim-notebooks
notebooks with examples on the pytim package
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
GPU_2DIsing
GPU accelerated simulations of the 2D Ising model for nucleation studies
hoomd-blue
HOOMD-blue is a general-purpose particle simulation toolkit. It scales from a single CPU core to thousands of GPUs.
ising-gpu
GPU-accelerated Monte Carlo simulations of 2D Ising Model
MDAKits
The MDAnalysis Toolkits Registry
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
pytim-ext-networkHF
Extension to the PYTIM package for network analysis of hydrogen Fluoride
pytim-feedstock
A conda-smithy repository for pytim.
reveal.js
The HTML Presentation Framework
scipy-cookbook
Scipy Cookbook
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
TEP-meets-LSTM
Chemical Process Fault Detection Using Long Short-Term Memory Recurrent Neural Network.
tessellate
Tessellate - Quantifying ring conformation