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 fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated last month
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆39Updated last year
- ☆67Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 5 months ago
- ☆60Updated 4 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆39Updated 7 months ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- An interactive viewer☆14Updated 5 years ago
- Python library for the construction of porous materials using topology and building blocks.☆72Updated 3 months ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- ☆18Updated 8 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 6 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.