python wrappers for generating training files for the ReaxFF code
☆24Apr 10, 2014Updated 11 years ago
Alternatives and similar repositories for python-reaxff
Users that are interested in python-reaxff are comparing it to the libraries listed below
Sorting:
- Training code used to optimize reaxff force field (via LAMMPS)☆20May 29, 2017Updated 8 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆29Oct 18, 2023Updated 2 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆37Jan 29, 2026Updated last month
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆74Sep 23, 2024Updated last year
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆33May 14, 2019Updated 6 years ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Apr 27, 2019Updated 6 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆50Jun 6, 2025Updated 8 months ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated last year
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- COMP6 Benchmark dataset for ML potentials☆40Jul 9, 2018Updated 7 years ago
- Globally Managed Parallel Optimization☆12Dec 17, 2022Updated 3 years ago
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- Molecular / atomic coordinate editor☆11May 21, 2023Updated 2 years ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Python Cp2k interface☆100Jun 7, 2022Updated 3 years ago
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 9 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 2 years ago
- ☆41Oct 23, 2025Updated 4 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Feb 6, 2020Updated 6 years ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- lindemann is a python package to calculate the Lindemann index of a lammps trajectory☆24Jun 11, 2024Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- GROMACS input files☆19May 17, 2023Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆94Feb 8, 2026Updated 2 weeks ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆57Jul 15, 2019Updated 6 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 6 years ago
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- [UNMAINTAINED] Lammps data file creation☆28May 28, 2018Updated 7 years ago
- CP2K binaries for 32/64 bit Windows☆30Jan 12, 2026Updated last month
- a python package for simulation☆26Dec 9, 2024Updated last year
- The new generation molecular viewer for IPython notebook☆82Apr 29, 2020Updated 5 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 5 months ago
- ☆76Sep 14, 2023Updated 2 years ago
- Theoretical modelling of doping effects and magnetic field effects on the quantum transport in Graphene.☆14Mar 29, 2013Updated 12 years ago
- A function invocation framework for Python☆11Feb 21, 2024Updated 2 years ago
- QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM p…☆20Mar 25, 2025Updated 11 months ago
- ☆12Jul 3, 2018Updated 7 years ago