funkymunkycool / Cube-ToolzLinks
Python tool to manipulate Gaussian cube files
☆44Updated 2 years ago
Alternatives and similar repositories for Cube-Toolz
Users that are interested in Cube-Toolz are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 2 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated last week
- Basis set optimization library for quantum chemistry☆35Updated last month
- ASE density-functional tight-binding calculator☆67Updated 6 months ago
- Tracking citations of atomistic simulation engines☆23Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆34Updated 3 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated 3 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆72Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 9 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- The future of Packmol☆36Updated 2 months ago
- ☆30Updated 5 years ago
- ☆43Updated 3 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 5 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆30Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 3 weeks ago
- A Computational Chemistry DataBase☆41Updated 4 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated last month