Andre8726

amset

Electronic transport properties from first-principles calculations

Con-CDVAE

Darwin

An open-source project dedicated to build foundational large language model for natural science, mainly in physics, chemistry and material science.

cdvae

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

SL3ME

A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers

cmcrystal

Crystal structure reconstuction from contact map matrix

MLatticeABC

Machine learning model for crystal lattice constant prediction

AlphaCrystal

AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction

cryspnet

dlmatreview

Repository for links to software packages and databases used in deep-learning applications for materials science

gvasp

A quick post-process for resolve or assistant the VASP calculations

SISSO_DT

DT as scoring function in SISSO

python-ternary

:small_red_triangle: Ternary plotting library for python with matplotlib

qmpy_rester

A toolkit for querying data in OQMD.

scikit-optimize

Sequential model-based optimization with a `scipy.optimize` interface

autogluon

Fast and Accurate ML in 3 Lines of Code

mljar-supervised

Python package for AutoML on Tabular Data with Feature Engineering, Hyper-Parameters Tuning, Explanations and Automatic Documentation

optuna

A hyperparameter optimization framework

modnet

MODNet: a framework for machine learning materials properties

dataprep

Open-source low code data preparation library in python. Collect, clean and visualization your data in python with a few lines of code.

klib

Easy to use Python library of customized functions for cleaning and analyzing data.

pyband

band plot using python matplotlib

pycaret

An open-source, low-code machine learning library in Python

spinel_to_perovskite_TL

Transfer Learning Project

modAL

A modular active learning framework for Python

alignn

Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ&hl=en

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

matminer

Data mining for materials science

magpie_python

Python version of magpie attribute generators.

matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code