DCoupry / autografsLinks
Python library for generation of MOFs, COFs, Zeolites...
☆33Updated 2 weeks ago
Alternatives and similar repositories for autografs
Users that are interested in autografs are comparing it to the libraries listed below
Sorting:
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- ☆65Updated 4 years ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆72Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months 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
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- A GUI program for plotting Minimal energy path on potential energy surface.☆40Updated 4 years ago
- ☆72Updated 7 months ago
- Tutorials on CP2K calculations☆60Updated 3 years ago
- ☆45Updated 5 years ago
- ☆60Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 9 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
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- ☆49Updated last week
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Force field for ionic liquids☆70Updated 6 months ago
- [UNMAINTAINED] Lammps data file creation☆28Updated 7 years ago
- Python library for the construction of porous materials using topology and building blocks.☆79Updated 6 months ago
- ☆31Updated 4 months ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆68Updated last month
- ☆30Updated 3 years ago
- Gromacs to Lammps simulation converter☆86Updated 2 years ago
- Generating Deep Potential with Python☆70Updated last week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago