Crespo-Otero-group / fromageLinks
Framework for Molecular Aggregate Excitation
☆22Updated last month
Alternatives and similar repositories for fromage
Users that are interested in fromage are comparing it to the libraries listed below
Sorting:
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆69Updated 6 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated this week
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆32Updated 2 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Tight Binding Machine Learning Toolkit☆38Updated 3 weeks ago
- ☆30Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated this week
- code for single-ended and double-ended molecular GSM☆58Updated 3 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆72Updated last week
- MACE_Osaka24 models☆15Updated 5 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- python workflow toolkit☆39Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 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…☆73Updated 2 weeks ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 4 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- MLP training for molecular systems☆47Updated last week
- ☆25Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week