arung-northwestern / 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.
☆11Updated 10 months ago
Alternatives and similar repositories for pacmof
Users that are interested in pacmof are comparing it to the libraries listed below
Sorting:
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 2 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Heat capacity predictor for porous materials☆12Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated last month
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 2 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- ☆61Updated 4 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆71Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆22Updated 5 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 9 months ago
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 4 months ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- Python interface for the zeo++ package☆14Updated last month
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆95Updated 3 weeks ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated this week
- ☆69Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago