jeffery-li0513 Goto Github PK

alkemine_cn

https://alkemine.cn

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

atomic-displacement

caj2pdf-actions

CAJ云转换，基于Github Actions

cplusplusthings

C++那些事

cs-notes

:books: 技术面试必备基础知识、Leetcode、计算机操作系统、计算机网络、系统设计

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

django-rest-framework

Web APIs for Django. 🎸

djongo

Django and MongoDB database connector

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

extxyz

Extended XYZ specification and parsers

gibbs2

Thermodynamics of solids in the quasiharmonic approximation.

heas

some scripts for alloys

lammps-input-files

LAMMPS inputs and data files

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

mlearn-potential

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

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.

pyqtlearn

just soso

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

readthedocs-demo

samplescript

sisso

A data-driven method combining symbolic regression and compressed sensing toward accurate & interpretable models

tensorflow

学习tensorflow