emmhald / open_metal_detectorLinks
☆30Updated 2 months ago
Alternatives and similar repositories for open_metal_detector
Users that are interested in open_metal_detector are comparing it to the libraries listed below
Sorting:
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- 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
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- 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 package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- ☆61Updated 4 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 4 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- ☆69Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆125Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆69Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 10 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆40Updated last week
- Heat capacity predictor for porous materials☆12Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- 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
- Python library for generation of MOFs, COFs, Zeolites...☆31Updated 3 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆22Updated 6 months ago
- ☆23Updated 2 years ago
- A... M... L...☆50Updated 3 years ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 months ago