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cmake_example

Example pybind11 module built with a CMake-based build system

genetic-algorithm

gp_extras

Additional kernels that can be used with scikit-learn's Gaussian Process module

hello-world

This is my first project named hello-world.

itmspd

Intelligent Toolkit for Materials Structure and Property Discovery

json-tutorial

从零开始的 JSON 库教程

lammps

Public development project of the LAMMPS MD software package

materialsproject

This code helps to grab the like-POSCAR files of different materials from materials project.

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

projects

Projects. And then some.

pybind11

Seamless operability between C++11 and Python

pymatgen

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

randspg

C++ functions for generating random crystals that have certain spacegroups.

rare-earth-element

spglib

C library for finding and handling crystal symmetries

veidt

Veidt is a deep learning library for materials science.