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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.

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

marco-fronzi

matminer

Data mining for materials science

ml-tutorials

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"

nv_center_modelling

nvmodels

Modeling nitrogen-vacancy centers in diamond

poscar-2d-utilities

proj1

projbnn

Bayesian Neural Networks (Dropout)

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

vasppostproc

vtandem

Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.