peverati / ACCDBLinks
A Computational Chemistry DataBase
☆44Updated 4 years ago
Alternatives and similar repositories for ACCDB
Users that are interested in ACCDB are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 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…☆46Updated last month
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆33Updated last month
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆45Updated last year
- ☆33Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆35Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 5 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 4 months ago
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 3 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- Course material for an undergraduate quantum chemistry lab class☆51Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last month
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆21Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated this week
- code for single-ended and double-ended molecular GSM☆63Updated 3 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆56Updated last month
- Repository for all summer program related programs☆47Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆44Updated last week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week