Pinned Repositories
automatminer
An automatic engine for predicting materials properties.
chemical-kinetics-predictor
A data-driven tool to predict the reaction order of homogeneous gas-phase reactions. Includes machine learning experiments on the NIST Chemical Kinetics Database.
CompMatTools
Crystal-Structures-Parameters-Prediction-with-Multi-Output-Regression-Neural-Network
Preliminary investigation of machine learning techniques to perform parameters estimation for different crystal structure: hexagonal, monoclinic, orthorhombic, tetragonal, triclinic, trigonal.
cs207-FinalProject
Final Project repository for Fall 2017 CS 207, Group 4
Deep-Neural-Network-for-predcition-of-crystal-stability
edward
A probabilistic programming language in TensorFlow. Deep generative models, variational inference.
ML-Tutorials
projBNN
Bayesian Neural Networks (Dropout)
VASPpostproc
fronzi's Repositories
fronzi/projBNN
Bayesian Neural Networks (Dropout)
fronzi/ML-Tutorials
fronzi/VASPpostproc
fronzi/automatminer
An automatic engine for predicting materials properties.
fronzi/chemical-kinetics-predictor
A data-driven tool to predict the reaction order of homogeneous gas-phase reactions. Includes machine learning experiments on the NIST Chemical Kinetics Database.
fronzi/CompMatTools
fronzi/Crystal-Structures-Parameters-Prediction-with-Multi-Output-Regression-Neural-Network
Preliminary investigation of machine learning techniques to perform parameters estimation for different crystal structure: hexagonal, monoclinic, orthorhombic, tetragonal, triclinic, trigonal.
fronzi/cs207-FinalProject
Final Project repository for Fall 2017 CS 207, Group 4
fronzi/Deep-Neural-Network-for-predcition-of-crystal-stability
fronzi/edward
A probabilistic programming language in TensorFlow. Deep generative models, variational inference.
fronzi/ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
fronzi/gibbs
An open source python library for equilibrium calculation based on global minimization of Gibbs free energy.
fronzi/HEAhydrideML
Machine learning models for screening metal hydride thermodynamics
fronzi/InverseHullWeb
Create Inverse Hull Webs of materials systems
fronzi/Machine-Learning-for-Materials-Science-Projects
Querying databases, Organizing and Plotting Data: Query Pymatgen for properties like Young's modulus and melting temperature Organize data into Pandas dataframes and python dictionaries and plot using Plotly Linear Regression to predict material properties: Performed linear regression using the scikit learn package and predict Young's modulus Visua
fronzi/marco-fronzi
fronzi/matminer
Data mining for materials science
fronzi/mlcms_general
Tutorials for the "machine learning for computational materials science" course of the PISACMS summer school.
fronzi/NV-Center
Codes for performing numerical calculations to study the diamond nv-center quantum system
fronzi/nv-meas-code
Source code and data for "Statistical Inference with Quantum Measurements: Methodologies for Nitrogen Vacancy Centers in Diamond"
fronzi/nv_center_modelling
fronzi/nvmodels
Modeling nitrogen-vacancy centers in diamond
fronzi/POSCAR-2D-utilities
fronzi/psi4numpy
Combining Psi4 and Numpy for education and development.
fronzi/pykan
Kolmogorov Arnold Networks
fronzi/python_1d_dft
1D density functional theory code in Python
fronzi/SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
fronzi/ThermoDoscovery
Data-driven risk-conscious thermoelectric materials discovery
fronzi/VASP-Elastic
Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities
fronzi/VTAnDeM
Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.