Diazonium

FI

The minimal generating sets (fundamental invariants) of invariant rings of symmetric groups for molecular systems.

PES-Learn

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

RKHS

Fortran90 implementation of the RKHS method

SMFAPAC

systematic molecular fragmentation by annihilation

ispc

Intel® Implicit SPMD Program Compiler

ASE_ANI

ANI-1 neural net potential with python interface (ASE)

stoke

STOKE: A stochastic superoptimizer and program synthesizer

ChemTS

Molecule Design using Monte Carlo Tree Search with Neural Rollout

OrbitalPerturbation

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

ambit

C++ library for the implementation of tensor product calculations through a clean, concise user interface.

forte

avogadroapp

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

molecular-design-toolkit

Notebook-integrated tools for molecular simulation and visualization

qcl

Quantum Chemistry Laboratory package

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

precomp-cpp

Precomp, C++ version - further compress already compressed files

molcalc

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

uBlock

uBlock Origin - An efficient blocker for Chromium and Firefox. Fast and lean.

AntiZ