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12306

12306智能刷票，订票

aimd

anti-mxenes

baselineremoval

Perform baseline removal, baseline correction and baseline substraction for raman spectra using Modpoly, ImodPoly and Zhang fit. Returns baseline-subtracted spectrum. Please give proper citation as specified in the documentation if it has helped you.

blender-chemicals

Draws chemicals in Blender using common input formats (smiles, molfiles, cif files, etc.)

blmol

A script for importing molecular geometries into Blender

booksource

《深度学习应用实战之PaddlePaddle》的源码

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

cemc

DEPRECATED: Monte Carlo package targeted at systems studied with the Cluster Expansion.

cluster-expansion

CuPd cluster expansion calculations

cryspy

CrySPY is a crystal structure prediction tool written in Python.

data-science-in-chemistry

Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

deepmd-kit

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

dft-scripts

collection of scripts for density functional theory simulations

dftfit

Interatomic potential creating using DFT training data.

dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

gcmc

gdpy

Generating Deep Potential with Python

gridstudio

Grid studio is a web-based application for data science with full integration of open source data science frameworks and languages.

i-reaxff

I-ReaxFF: stand for Intelligent-Reactive Force Field

irvsp

IRVSP: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

isingmodel

Monte Carlo simulations of Ising Model in Canonical Ensemble

magmomvisualisation

Extracts atomic the magnetic moment vectors from the OUTCAR from a noncollinear VASP calculation and inserts them into a VESTA file for visualisation. Need to provide the OUTCAR and a vesta file containing the corresponding structure. New VESTA file with magnetic moments inserted will be produced.

maml

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

matminer

data mining for Materials Science

megnet

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

pdeparams

Parameter estimation for PDEs

pdfminer.six

Python PDF Parser -- fork with Python 2+3 support using six

prophet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

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.