fxcoudert / citable-data
Data, in citable form, produced by the Coudert research group
☆43Updated 2 weeks ago
Alternatives and similar repositories for citable-data:
Users that are interested in citable-data are comparing it to the libraries listed below
- python wrappers for generating training files for the ReaxFF code☆24Updated 11 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆43Updated last month
- Examples of using the Atomic Simulation Environment☆34Updated 9 years ago
- ☆67Updated 2 years ago
- 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
- Gauge-including magnetically induced currents.☆28Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 2 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated 3 weeks ago
- ☆17Updated 7 years ago
- Specification of a common REST API for access to materials databases☆87Updated last week
- ☆27Updated 2 years ago
- A collection of crystal structures from first-principles simulations☆32Updated 5 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated last week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- ☆43Updated 4 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated 11 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Yaff is yet another force-field code☆34Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆61Updated 8 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- Python program for aggregation and reaction☆21Updated 7 months ago
- Python package to analyse the structural dynamics of perovskites☆41Updated 4 months ago