molmod / yaffLinks
Yaff is yet another force-field code
☆37Updated 3 years ago
Alternatives and similar repositories for yaff
Users that are interested in yaff are comparing it to the libraries listed below
Sorting:
- A fully featured ASE calculator for xTB☆22Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 3 weeks ago
- 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 Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- ☆61Updated 6 months 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
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- ☆25Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆83Updated last week
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Tight Binding Machine Learning Toolkit☆44Updated last month
- code for single-ended and double-ended molecular GSM☆64Updated last month
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Thermal and photochemical reaction path optimization and discovery☆73Updated last year
- Tracking citations of atomistic simulation engines☆26Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago