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
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 2 months ago
- ☆61Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated last week
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- ☆69Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- ☆39Updated 8 months ago
- ☆31Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆71Updated this week
- A... M... L...☆50Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Porosity analysis tool☆18Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022