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☆11Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 2 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- ☆39Updated 9 months ago
- ☆69Updated 2 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆34Updated 6 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 6 months ago
- ☆31Updated last month
- ☆64Updated 4 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆41Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 7 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 2 months ago
- ☆18Updated 4 years ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- ☆13Updated 2 weeks ago
- Porosity analysis tool☆18Updated 4 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated 3 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Basic sanity checks for MOFs.☆31Updated 2 years ago