DCoupry / autografsLinks
Python library for generation of MOFs, COFs, Zeolites...
☆29Updated 3 years ago
Alternatives and similar repositories for autografs
Users that are interested in autografs are comparing it to the libraries listed below
Sorting:
- ☆56Updated 4 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- ☆44Updated 5 years ago
- ☆67Updated 2 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
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 11 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 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
- Python tools to handle CP2K output files☆39Updated last week
- an automatic reaction network generator for reactive molecular dynamics simulation☆90Updated this week
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- cp2k postprocessing tools☆68Updated last month
- Force field for ionic liquids☆65Updated last month
- Tutorials on CP2K calculations☆53Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- ASE interface for fully constant potential with VASP☆35Updated 9 months ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆41Updated last week
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Gromacs to Lammps simulation converter☆80Updated last year
- ☆38Updated 5 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 2 years ago