robinzyb / ECToolkitsLinks
A package to process electrochemical results from atomistic simulations.
☆14Updated last month
Alternatives and similar repositories for ECToolkits
Users that are interested in ECToolkits are comparing it to the libraries listed below
Sorting:
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆69Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- Python tools to handle CP2K output files☆39Updated last week
- cp2k postprocessing tools☆68Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- ☆67Updated 2 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆99Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆53Updated last week
- 2nd generation of the Deep Potential GENerator☆40Updated this week
- Generating Deep Potential with Python☆67Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆108Updated 8 months ago
- Tutorials related to GPUMD☆38Updated 2 months ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated last week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 10 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- DeePMD-kit plugin for various graph neural network models☆47Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- General purpose tools for high-throughput catalysis☆95Updated last month
- Object-oriented refactoring of the YARP package☆15Updated last month
- Python Cp2k interface☆95Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆80Updated this week