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:
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆44Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- A fully featured ASE calculator for xTB☆21Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆62Updated this week
- Tight Binding Machine Learning Toolkit☆44Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆104Updated this week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆57Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆24Updated 2 years ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- ☆18Updated 8 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last week
- This software is a general purpose classical simulation package. Online documentation available at:☆72Updated this week
- 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
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week