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scikit-learn-doc-cn

scikit-learn机器学习库中文文档翻译项目

sdf2ppt

Visualize the molecules in a sdfile in a powerpoint presentation

sdf_viewer

interactive SDF Viewer presented originally at the RDKit UGM 2014

seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

sginfo

SpInfo - Space Group Info

shf

A simple Hartree–Fock, MP2 and CCSD program

simple_hfcalc

Refactoring of the sample program of "MODERN QUANTUM CHEMISTRY" to calculate Hartree-Fock SCF on HeH+

snap

Repository for SNAP model development

soaplite

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

sod

Site-Occupation Disorder

space-groups

Space groups list

space-groups-3d

A THREE.js visualization of crystallographic space groups

spglib.jl

Julia bindings for space-group library spglib

structure_search

Crystal structure prediction methods

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

teachable-machine

Explore how machine learning works, live in the browser. No coding required.

textnet-release

TextNet: A deep neural network framework for text matching

tfjs-core

WebGL-accelerated ML // linear algebra // automatic differentiation for JavaScript.

tomviz

Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

uglymol

Macromolecular viewer for crystallographers (WebGL)

vasp-script

viewer

A simple jQuery image viewing plugin.

viz.js

A hack to put Graphviz on the web.

vlachosgroupadditivity

Group Additivity Repository - Beta version

webgl-chem

Companion to tutorial series on Signals Blog

wechat-sendall

给好友群发有诚意的消息喔

wien2wannier

from linearized augmented plane waves to maximally localized Wannier functions

wind-speed-analysis

An elegant probability model for the joint distribution of wind speed and direction.

xcore

Crystallographic space group library in Python

xtalopt.github.io

Home of XtalOpt: an evolutionary crystal structure prediction algorithm