fxcoudert / citable-data
Data, in citable form, produced by the Coudert research group
☆43Updated this week
Alternatives and similar repositories for citable-data:
Users that are interested in citable-data are comparing it to the libraries listed below
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- A collection of crystal structures from first-principles simulations☆31Updated 5 years ago
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 4 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 9 months ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated 3 weeks ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Updated last year
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆39Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Python framework for generating and validating pseudo potentials☆42Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆66Updated last year
- Compressive sensing lattice dynamics☆28Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆65Updated 2 weeks ago
- ☆42Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆17Updated 4 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Updated 4 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last month
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆41Updated 3 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆32Updated this week
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated this week
- Some examples of using pymatgen code☆22Updated 6 months ago
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated last week
- Atomistic Manipulation Toolkit☆36Updated last week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- Tight Binding Machine Learning Toolkit☆37Updated 3 weeks ago