SeyedMohamadMoosavi / tools-cp-porousmatLinks
Heat capacity predictor for porous materials
☆13Updated last year
Alternatives and similar repositories for tools-cp-porousmat
Users that are interested in tools-cp-porousmat are comparing it to the libraries listed below
Sorting:
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆15Updated 3 weeks ago
- ☆65Updated 4 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 11 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 3 months ago
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 4 months ago
- zeo++ fork of the LSMO☆21Updated 2 years ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- ☆31Updated 4 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 4 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 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 …☆12Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated this week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆13Updated 10 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆97Updated last month
- ☆32Updated 2 months ago
- Crystal Edge Graph Attention Neural Network☆24Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- Code for automated fitting of machine learned interatomic potentials.☆132Updated this week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 8 months ago
- ☆23Updated last year
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago