fxcoudert / citable-data
Data, in citable form, produced by the Coudert research group
☆41Updated last 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 visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated 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
- A collection of crystal structures from first-principles simulations☆29Updated 4 years ago
- python wrappers for generating training files for the ReaxFF code☆23Updated 10 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆18Updated 8 months ago
- ☆66Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆31Updated this week
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated this week
- ☆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
- Gauge-including magnetically induced currents.☆28Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆23Updated 4 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆20Updated last year
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- Band structure unfolding made easy!☆45Updated this week
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆35Updated 3 weeks ago
- ☆16Updated 7 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Tool for finding atomic environments in crystal structures☆21Updated 8 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- Atomistic Manipulation Toolkit☆36Updated last week
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- ☆27Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆85Updated this week
- Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles☆10Updated 3 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated 2 weeks ago