lipelopesoliveira / pyCOFBuilder
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
☆47Updated last month
Alternatives and similar repositories for pyCOFBuilder:
Users that are interested in pyCOFBuilder are comparing it to the libraries listed below
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆33Updated last year
- ☆16Updated 4 months ago
- Basic sanity checks for MOFs.☆23Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- An ecosystem for digital reticular chemistry☆44Updated 4 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 2 months ago
- ☆20Updated last year
- This software is a general purpose classical simulation package.☆49Updated this week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 3 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- open data sets for machine learning pertaining to porous materials☆25Updated last year
- ☆26Updated 3 weeks ago
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆16Updated 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 …☆16Updated 11 months ago
- ☆26Updated 2 years ago
- CoRE-MOF as a Python package☆14Updated 2 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆32Updated 6 months ago
- MLP training for molecular systems☆41Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- ☆50Updated 3 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆24Updated last week
- ☆39Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆25Updated 2 months ago
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆24Updated 9 months ago
- ☆11Updated this week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆12Updated this week