mtap-research / data-repositoryLinks
Simulation data, analysis notebook, and codes to reproduce our work
☆11Updated 2 weeks ago
Alternatives and similar repositories for data-repository
Users that are interested in data-repository 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
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆10Updated this week
- zeo++ fork of the LSMO☆15Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- ☆21Updated 3 months ago
- ☆36Updated 6 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆14Updated 3 months ago
- ☆41Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- ☆23Updated 3 weeks ago
- ☆44Updated 5 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 7 months ago
- ☆30Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 7 months ago
- Heat capacity predictor for porous materials☆12Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- ☆29Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆25Updated 2 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆16Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆23Updated 3 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆64Updated last week