Name: Daniele Ongari
Type: User
Company: Syensqo (Solvay spin-off)
Bio: Data Scientist @ SYENSQO LabAI,
ex PhD&Postdoc researcher in the Laboratory of Molecular Simulation (LSMO) by Prof. Berend Smit, EPFL
Twitter: danieleongari
Location: Milan (Italy)
Blog: https://scholar.google.com/citations?user=nXUXCiUAAAAJ
Daniele Ongari's Projects
A Computational Chemistry DataBase
The CP2K plugin for the AiiDA workflow and provenance engine.
AiiDA database for structures and molecules
AiiDA workflows for the LSMO laboratory at EPFL
AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).
The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
AiiDA plugin for zeo++
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
Curated list of resources for the Design of Experiments (DOE)
Popular subreddits in Italian language or related to Italy
Collection of packages to visualize the atomistic structure of molecules and crystals, tested on Python 3.9.
BlenDS - a framework for an intuitive specification of the design space for blends of components.
Calculator for the CO2 parasitic energy, given CO2 and N2 isotherms
Open source and customizable AI architecture
cot_reports is a Python library for fetching the Commitments of Trader reports of the Commodity Futures Trading Commission (CFTC). The following COT reports are supported: Legacy Futures-only, Legacy Futures-and-Options Combined, Supplemental Futures-and-Options Combined, Disaggregated Futures-only, Disaggregated Futures-and-Options Combined, Traders in Financial Futures (TFF) Futures-only and Traders in Financial Futures (TFF) Futures-and-Options Combined.
Jupyter notebook for visualizing & monitoring the output of cp2k WorkChains
CP2K utilities
(DEPRECATED) Tool to combine WFNs from different isolated fragments into a single one to use as an educated restart
Tools for managing CP2K's wavefunctions
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
Definitive Screening design of experiments
A GitHub Page for the interactive visualization of my demographic model
Simple DFT code based on a grid (no basis set)
Program extracted from GULP that can compute very efficiently Qeq charges in periodic systems
Charge equilibration method for crystal structures