Marco Fronzi's 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.
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
edward
A probabilistic programming language in TensorFlow. Deep generative models, variational inference.
ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
gibbs
An open source python library for equilibrium calculation based on global minimization of Gibbs free energy.
HEAhydrideML
Machine learning models for screening metal hydride thermodynamics
InverseHullWeb
Create Inverse Hull Webs of materials systems
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
matminer
Data mining for materials science
mlcms_general
Tutorials for the "machine learning for computational materials science" course of the PISACMS summer school.
NV-Center
Codes for performing numerical calculations to study the diamond nv-center quantum system
nv-meas-code
Source code and data for "Statistical Inference with Quantum Measurements: Methodologies for Nitrogen Vacancy Centers in Diamond"
nvmodels
Modeling nitrogen-vacancy centers in diamond
psi4numpy
Combining Psi4 and Numpy for education and development.
python_1d_dft
1D density functional theory code in Python
SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
ThermoDoscovery
Data-driven risk-conscious thermoelectric materials discovery
VASP-Elastic
Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities
VTAnDeM
Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.