DCoupry / autografsView external linksLinks
Python library for generation of MOFs, COFs, Zeolites...
☆35Nov 27, 2025Updated 2 months ago
Alternatives and similar repositories for autografs
Users that are interested in autografs are comparing it to the libraries listed below
Sorting:
- Automatic Topological Generator for Framework Structures☆19Mar 20, 2018Updated 7 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29May 22, 2023Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆163May 24, 2023Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Nov 13, 2021Updated 4 years ago
- ☆25Mar 8, 2023Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆56Dec 29, 2023Updated 2 years ago
- ☆69Apr 7, 2021Updated 4 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Aug 7, 2024Updated last year
- Classical molecular simulation code☆159Jul 13, 2024Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Feb 4, 2026Updated last week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 10 months ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 8 months ago
- Porosity analysis tool☆18Oct 22, 2021Updated 4 years ago
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Universal Transfer Learning in Porous Materials, including MOFs.☆115Jun 20, 2024Updated last year
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- Data, in citable form, produced by the Coudert research group☆45Feb 3, 2026Updated last week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 8 months ago
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆23Jan 27, 2020Updated 6 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆91Updated this week
- Dashboard to explore CoRE MOF database☆13Jul 5, 2020Updated 5 years ago
- Supplementary scripts for Z1+ users☆16Dec 12, 2025Updated 2 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- ☆15Oct 8, 2023Updated 2 years ago
- Python tools to handle CP2K output files☆46Updated this week
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Feb 19, 2024Updated last year
- A framework for processing adsorption data and isotherm fitting☆84Mar 4, 2025Updated 11 months ago
- ☆32Jul 25, 2025Updated 6 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Oct 2, 2025Updated 4 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- NO LONGER UPDATED. Use the official repository.☆88May 27, 2020Updated 5 years ago
- Mirror of http://zeoplusplus.org/☆13May 3, 2018Updated 7 years ago
- Applying Machine Learning methodologies in search of novel MOF's and battery materials.☆13May 31, 2023Updated 2 years 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…☆56Jul 15, 2019Updated 6 years ago