openkim / kliffLinks
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
☆39Updated last month
Alternatives and similar repositories for kliff
Users that are interested in kliff are comparing it to the libraries listed below
Sorting:
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months 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 last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Sparse Gaussian Process Potentials☆28Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆44Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆48Updated last week
- Computing representations for atomistic machine learning☆74Updated last week
- A software for automating materials science computations☆33Updated 3 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 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…☆75Updated 5 months ago
- ☆26Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- python workflow toolkit☆44Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- An ecosystem for digital reticular chemistry☆51Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- ☆19Updated 8 years ago
- ☆69Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆47Updated last month
- MBX is an energy and force calculator for data-driven many-body simulations.☆44Updated 4 months ago