maddicoat / AuToGraFSLinks
Automatic Topological Generator for Framework Structures
☆19Updated 7 years ago
Alternatives and similar repositories for AuToGraFS
Users that are interested in AuToGraFS are comparing it to the libraries listed below
Sorting:
- ☆18Updated 8 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆30Updated 3 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆39Updated last year
- LAMMPS plugin for AiiDA☆25Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 3 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- ☆60Updated 4 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆39Updated 7 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆67Updated 2 years ago
- ☆45Updated 5 years ago
- A... M... L...☆50Updated 3 years ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆30Updated 2 years ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- Defect analysis modules for pymatgen☆54Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 2 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Tool for finding atomic environments in crystal structures☆22Updated 3 months ago