cagrikymk / JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
☆58Updated last month
Related projects ⓘ
Alternatives and complementary repositories for JAX-ReaxFF
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆59Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆49Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆68Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated this week
- Generating Deep Potential with Python☆59Updated this week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated last week
- ☆57Updated last week
- Tools to interface ChIMES with various external codes.☆20Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆52Updated last year
- ☆40Updated 2 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- ☆43Updated 2 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆30Updated last month
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆23Updated 4 years ago
- A Python library and command line interface for automated free energy calculations☆70Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated 9 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆41Updated 4 months ago
- An algorithm to match crystal structures atom-to-atom☆51Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- python workflow toolkit☆35Updated last week
- Official implementation of DeepDFT model☆60Updated last year
- add the influence of external field to REANN model☆23Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆44Updated last week
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated this week
- MLP training for molecular systems☆39Updated this week