fxcoudert / citable-dataLinks
Data, in citable form, produced by the Coudert research group
☆45Updated 3 weeks ago
Alternatives and similar repositories for citable-data
Users that are interested in citable-data are comparing it to the libraries listed below
Sorting:
- Python tools to handle CP2K output files☆46Updated this week
- ☆45Updated 5 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- ☆72Updated 2 years ago
- ☆30Updated 3 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆56Updated 2 weeks ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆36Updated this week
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 2 years ago
- Python Cp2k interface☆100Updated 3 years ago
- Atomistic Manipulation Toolkit☆94Updated 5 months ago
- A collection of crystal structures from first-principles simulations☆37Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆33Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆57Updated 6 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆81Updated this week
- A plugin to AiiDA for running simulations with VASP☆60Updated 2 weeks ago
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- cp2k postprocessing tools☆74Updated 2 weeks ago
- Tutorials on CP2K calculations☆60Updated 4 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆71Updated 2 months ago
- ELATE: Elastic tensor analysis☆89Updated 3 months ago