danieleongari / CURATED-COFs
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
☆34Updated last year
Related projects ⓘ
Alternatives and complementary repositories for CURATED-COFs
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- This software is a general purpose classical simulation package.☆46Updated 2 weeks ago
- ☆48Updated 3 years ago
- ☆15Updated last month
- ☆26Updated 2 years ago
- Charge equilibration method for crystal structures☆10Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆25Updated last year
- Basic sanity checks for MOFs.☆22Updated last year
- ☆28Updated 5 months ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- Active Learning for Machine Learning Potentials☆46Updated 6 months ago
- ☆62Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆11Updated 3 months ago
- Python interface for the zeo++ package☆9Updated 3 months ago
- Zeolite Simulation Environment☆20Updated 5 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆21Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆26Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- A system for rapid identification and analysis of metal-organic frameworks☆47Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆22Updated 6 months ago
- ☆19Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆14Updated 9 months ago
- A python library for calculating materials properties from the PES☆66Updated 2 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- A... M... L...☆47Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated 2 months ago