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turbomoleio

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

turicreate

Turi Create simplifies the development of custom machine learning models.

turtle

GAMESS/TURTLE code

tutorial

Tutorials for machine learning with the QML library

tutorial-1

tutorials

This repository contains materials for demos, tutorials, and talks by Dato Inc.

tutorials_cp2k

Tutorials on CP2K calculations

ubuntu-setup

ugatit-pytorch

Official PyTorch implementation of U-GAT-IT: Unsupervised Generative Attentional Networks with Adaptive Layer-Instance Normalization for Image-to-Image Translation

ultrajson

Ultra fast JSON decoder and encoder written in C with Python bindings

unimovib

a unified interface for molecular harmonic vibrational frequency calculations

unomol

C++ quantum chemistry program for RHF UHF and positron scattering potentials

uquantchem

A versatile and easy to use Quantum Chemistry Computational Software

user_agent

Generator of User-Agent header

v

A simple X11 molecular viewer

v2rdm_casscf

A variational 2-RDM-driven CASSCF plugin to Psi4

vaex

Out-of-Core hybrid Apache Arrow/NumPy DataFrame for Python, ML, visualize and explore big tabular data at a billion rows per second 🚀

valence

quantum chemistry software

vampire

Atomistic simulator for magnetic materials

vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vasp.vim

a syntax highlighter for VASP software, based on alejandrogallo/vasp.vim

vasp6_ab_intio

vasppy

A Python suite for manipulating VASP input and output

vasprun

quick analysis of vasp calculation

vaspy

Manipulating VASP files with Python.

vde

Variational Autoencoder for Dimensionality Reduction of Time-Series

vdmc

Variatonal Diagrammatic Quantum Monte Carlo

vecstack

Python package for stacking (machine learning technique)

veloxchem-hpc

vibanalysis

Tools for performing vibrational analysis on molecular systems.