cagrikymk / JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
☆65Updated 7 months ago
Alternatives and similar repositories for JAX-ReaxFF:
Users that are interested in JAX-ReaxFF are comparing it to the libraries listed below
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 8 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆35Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- The course materials for "Machine Learning in Chemistry 101"☆77Updated 4 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- Deprecated - see `pair_nequip_allegro`☆43Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 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 3 months ago
- Generating Deep Potential with Python☆66Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated 2 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- ☆41Updated 2 weeks ago
- ☆67Updated 2 years 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
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 7 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- Yaff is yet another force-field code☆34Updated 2 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- DeePMD-kit plugin for various graph neural network models☆43Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 7 months ago
- python workflow toolkit☆38Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated last month