lipelopesoliveira / pyCOFBuilder
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
☆54Updated last week
Alternatives and similar repositories for pyCOFBuilder
Users that are interested in pyCOFBuilder are comparing it to the libraries listed below
Sorting:
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- ☆21Updated last month
- ☆53Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- Basic sanity checks for MOFs.☆26Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- ☆26Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- ☆43Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- zeo++ fork of the LSMO☆14Updated 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 last year
- ☆18Updated last month
- Zeolite Simulation Environment☆20Updated 11 months ago
- ☆22Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 6 months ago
- ☆67Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆26Updated 2 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆18Updated 3 years ago
- CmuMD implementation for PLUMED2☆16Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆53Updated 5 months ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago