SeyedMohamadMoosavi / tools-cp-porousmatLinks
Heat capacity predictor for porous materials
☆12Updated 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:
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 9 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- ☆61Updated 4 years ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Active Learning for Machine Learning Potentials☆58Updated last month
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆12Updated last month
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 4 months ago
- ☆69Updated 2 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- ☆20Updated 11 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆24Updated 6 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
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆33Updated 6 months ago
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- ☆30Updated 2 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 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 …☆11Updated 10 months ago