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☆44Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- zeo++ fork of the LSMO☆20Updated 2 years ago
- ☆65Updated 4 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 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
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 8 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆44Updated last month
- ☆19Updated 8 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- ☆39Updated 10 months ago
- ☆72Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- ☆31Updated 2 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- A... M... L...☆53Updated 3 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Tool for finding atomic environments in crystal structures☆22Updated 6 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆47Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week