lyg-ucl / md2d
MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
☆21Updated 2 years ago
Alternatives and similar repositories for md2d:
Users that are interested in md2d are comparing it to the libraries listed below
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- ☆18Updated 3 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- ☆20Updated last year
- ☆16Updated 3 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated 2 weeks ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Band structure unfolding made easy!☆46Updated last week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- A code to compute the radial distribution function☆20Updated 6 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Quick tools for materials chemistry☆15Updated 9 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- ☆25Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago