Crespo-Otero-group / fromageLinks
Framework for Molecular Aggregate Excitation
☆30Updated last month
Alternatives and similar repositories for fromage
Users that are interested in fromage are comparing it to the libraries listed below
Sorting:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆57Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- MACE_Osaka24 models☆24Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated 3 weeks ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆74Updated 6 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 11 months ago
- ☆33Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆45Updated 3 weeks ago
- A... M... L...☆53Updated 3 years ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 months ago
- ☆73Updated 2 years ago
- ☆32Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆39Updated 3 weeks ago