danieleongari / CURATED-COFs
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
☆37Updated last year
Alternatives and similar repositories for CURATED-COFs:
Users that are interested in CURATED-COFs are comparing it to the libraries listed below
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- ☆53Updated 4 years ago
- ☆20Updated 3 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- ☆67Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- ☆17Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆27Updated last month
- A... M... L...☆47Updated 3 years ago
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- zeo++ fork of the LSMO☆14Updated 2 years ago
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- Basic sanity checks for MOFs.☆26Updated 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 …☆16Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆38Updated 6 months ago
- ☆32Updated 3 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Python library for the construction of porous materials using topology and building blocks.☆66Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- ☆54Updated last year
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- Zeolite Simulation Environment☆20Updated 11 months ago
- ☆26Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago