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mpmc

A Monte Carlo molecular simulation software especially suited for polarizable models

multipoles

A Python package for multipole expansions of electrostatic or gravitational potentials

netket

Machine learning algorithms for many-body quantum systems

networkx

Official NetworkX source code repository.

nnp-mm

Scripts to interface TorchANI NNP with NAMD

normalization

RDF Dataset Normalization

oddt

Open Drug Discovery Toolkit

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-ani

openmoltools

An open set of tools for automating tasks relating to small molecules

optisim

Optical simulation tool for thin-film layer stacks

orca-scripts

Various scripts that I have collected from around the web for interacting with the ORCA electronic structure suit. Many of these scripts are from the Orca Input Library, but I intend to collect any script I find or write, license permitting, for working with this fantastic application for doing atomic orbital based DFT and other ab initio electronic structure

osprey3

Open Source Protein REdesign for You v3

parfit

ParFit automates the process of fitting molecular-mechanics parameters to data obtained by ab-initio calculations.

parmed

Parameter/topology editor and molecular simulator

patent-reaction-extraction

Text mining of chemical reactions

pc-saft

Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms

pennylane

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

polymermc

Monte Carlo simulations of coarse-grained polymers: Metropolis, Wang-Landau for Flexible and Semiflexible chains

poreblazer

Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.

process_pubchem_smiles

programmingprojects

C++ Programming Tutorial in Chemistry

prospectr

R package for processing and sample selection for vis-NIR spectral data

psfgen

NAMD's psfgen + Python improvements

pybel

A pure Python package for parsing, validating, compiling, and converting networks encoded in BEL

pycorrelate

Fast and accurate cross-correlation over arbitrary time lags.

pydftd3

Python version of Grimme's D3-dispersion correction for Gaussian input/output

pyiast

Ideal Adsorbed Solution Theory

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.