snurr-group / pacmofLinks
PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic frameworks.
☆17Updated last year
Alternatives and similar repositories for pacmof
Users that are interested in pacmof are comparing it to the libraries listed below
Sorting:
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆45Updated 2 years ago
- ☆69Updated 4 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 10 months ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆44Updated 2 weeks ago
- ☆73Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 6 months ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆41Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- ☆19Updated 8 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- ☆41Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated last week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Updated 11 months ago
- A... M... L...☆52Updated 3 years ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆82Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- ☆32Updated 6 months ago