mtap-research / data-repositoryLinks
Simulation data, analysis notebook, and codes to reproduce our work
☆11Updated last month
Alternatives and similar repositories for data-repository
Users that are interested in data-repository are comparing it to the libraries listed below
Sorting:
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 3 weeks ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆11Updated 2 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 5 months ago
- ☆23Updated 2 years ago
- ☆39Updated 7 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Heat capacity predictor for porous materials☆12Updated last year
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 9 months ago
- Python interface for the zeo++ package☆12Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆56Updated 3 weeks ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 8 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 weeks ago
- A workflow to create computation-ready metal-organic framework database.☆24Updated 3 weeks ago
- Basic sanity checks for MOFs.☆30Updated 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 find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- ☆44Updated this week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- ☆18Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆20Updated 4 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- ☆67Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆24Updated 3 years ago