mtap-research / data-repositoryLinks
Simulation data, analysis notebook, and codes to reproduce our work
☆11Updated 3 months 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.☆12Updated last year
- zeo++ fork of the LSMO☆20Updated 2 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆13Updated last month
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- ☆39Updated 9 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆25Updated 2 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 6 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
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- ☆24Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 10 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated last week
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆41Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 11 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 2 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆27Updated 5 months 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…☆58Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- ☆48Updated 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 …☆12Updated 11 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- ☆30Updated 3 months ago
- Code and examples to compute IR spectra from normal mode analysis☆14Updated 3 years ago
- A workflow to create computation-ready metal-organic framework database.☆26Updated 2 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago