danieleongari / CURATED-COFs
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
☆33Updated last year
Alternatives and similar repositories for CURATED-COFs:
Users that are interested in CURATED-COFs are comparing it to the libraries listed below
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Basic sanity checks for MOFs.☆24Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆49Updated last week
- ☆17Updated 4 months ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- Heat capacity predictor for porous materials☆13Updated 8 months ago
- Zeolite Simulation Environment☆20Updated 8 months ago
- ☆26Updated 2 years ago
- ☆13Updated this week
- ☆51Updated 3 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- This software is a general purpose classical simulation package.☆52Updated last week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆24Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆25Updated 9 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- Python interface for the zeo++ package☆9Updated 6 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 …☆16Updated 11 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 3 weeks ago
- ☆65Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆66Updated this week
- ☆31Updated last month
- Mirror of http://zeoplusplus.org/☆8Updated 6 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 8 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 3 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 2 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆20Updated 3 months ago
- ☆16Updated 7 years ago