ddsolvation / ddXLinks
Fast continuum solvation based on domain decomposition
☆25Updated last month
Alternatives and similar repositories for ddX
Users that are interested in ddX are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated last week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 6 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated 7 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆32Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 11 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆26Updated 6 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated this week
- Basis set optimization library for quantum chemistry☆35Updated 3 months ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- ☆61Updated 2 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Geometrical Counter-Poise Correction☆11Updated 10 months ago
- Make better chemistry documentation!☆15Updated 10 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆43Updated last year
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- code for single-ended and double-ended molecular GSM☆63Updated 2 months ago
- Learning Machine Learning☆14Updated 2 years ago