Crespo-Otero-group / fromageLinks
Framework for Molecular Aggregate Excitation
☆22Updated 2 months ago
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…☆44Updated 7 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated 2 weeks ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 8 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆76Updated 2 weeks ago
- A... M... L...☆50Updated 3 years ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆38Updated 5 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 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Tracking citations of atomistic simulation engines☆24Updated last week
- ☆17Updated 4 years ago
- Tight Binding Machine Learning Toolkit☆44Updated last month
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆32Updated 2 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆43Updated 3 months ago
- ☆32Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- ☆45Updated 5 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 unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 10 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week