peverati / ACCDB
A Computational Chemistry DataBase
☆40Updated 3 years ago
Alternatives and similar repositories for ACCDB:
Users that are interested in ACCDB are comparing it to the libraries listed below
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆96Updated 6 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆47Updated 6 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- ☆43Updated this week
- 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
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆71Updated 8 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- Yaff is yet another force-field code☆34Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Orbital transfer and automatic multi-reference calculation for quantum chemistry☆39Updated last week
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆29Updated last week
- ☆29Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- AI-enhanced computational chemistry☆79Updated 3 weeks ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆48Updated this week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆51Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year