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:
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated 2 weeks ago
- Tutorials showcasing various capabilities of Libra☆23Updated 3 weeks 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
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- Random symmetric initialization of crystals☆21Updated 7 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 last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- Metadynamics code on the G-space.☆15Updated 3 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 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 4 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- ☆30Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- MACE_Osaka24 models☆15Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated this week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- ☆26Updated 3 weeks ago
- A... M... L...☆49Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 8 months ago
- ☆17Updated 4 years ago