ifilot / pyqintLinks
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
☆33Updated last week
Alternatives and similar repositories for pyqint
Users that are interested in pyqint are comparing it to the libraries listed below
Sorting:
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 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…☆42Updated 4 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Tight Binding Machine Learning Toolkit☆38Updated this week
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- ☆30Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last week
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 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 last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 2 weeks ago
- ☆26Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- A Computational Chemistry DataBase☆41Updated 3 years ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 2 months ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆52Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆49Updated last week
- ☆44Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated 2 weeks ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆49Updated 8 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago