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mhfp

Molecular MHFP fingerprints for cheminformatics applications

mlalgorithms

Minimal and clean examples of machine learning algorithms

mlff

Machine learned force field

molcalc

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

molecules

chemical graph theory library for JavaScript

mopac

semi-empirical geometry optimization

morsefit

Fit ab-initio potential energy surface to Morse force field

mp-jupyter-docker

Docker build for Materials Project Jupyter container

mp-jupyterhub

Jupyterhub for spinning up materials project notebook environments

mpi4py-examples

mpi4py examples

mpi4pyscf

MPI parallelization for PySCF

muse

Multi-algorithm collaborative crystal structure prediction

mxgraph

mxGraph is a fully client side JavaScript diagramming library

neural-fortran

A parallel neural net microframework

neutran

Backpropagation neural network in Fortran 90/95

ngl

WebGL protein viewer

nlopt

library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization

noflo-jekyll

Flow-based reimplementation of the Jekyll static site generator

numerical-methods-fortran

Solving linear, nonlinear equations, ordinary differential equations, ... using numerical methods in fortran

nw.js

Call all Node.js modules directly from DOM/WebWorker and enable a new way of writing applications with all Web technologies.

ogpf

ogpf is Object based interface to GnuPlot from Fortran 2003, 2008 and later

openchemlib

Open source Java-based chemistry library

pdftabextract

A set of tools for extracting tables from PDF files helping to do data mining on (OCR-processed) scanned documents.

perovskite-oxide-stability-prediction

code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite compounds

perovskite-stability

perovskiteclassifier

Add Perovskite specific descriptors to existing data set by parsing empirical composition column into specific A,B,X site columns.

phpspider

《我用爬虫一天时间“偷了”知乎一百万用户，只为证明PHP是世界上最好的语言 》所使用的程序

pimd-f90

PIMD-F90 is a path integral molecular dynamics (PIMD) code written in Fortran-90 for studying nuclear quantum effects in water. The code performs classical MD or links to SIESTA DFT package.

pluginsfromjs

a collection of javascript plugins

point-group-calculator

simple tool for crystal point group calculation