rcaracas / MAGMATOMIX-UMD_packageLinks
post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics simulations
☆12Updated 2 months ago
Alternatives and similar repositories for MAGMATOMIX-UMD_package
Users that are interested in MAGMATOMIX-UMD_package are comparing it to the libraries listed below
Sorting:
- ☆23Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- Interfacial Phonon code☆28Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆28Updated 10 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 9 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 months ago
- Site-Occupation Disorder☆41Updated 3 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- A code to compute the radial distribution function☆21Updated 6 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated this week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆19Updated 7 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆23Updated 2 years ago
- Automatic search for the most stable magnetic state of a given structure☆24Updated last year
- ☆12Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 9 months ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- A simple walkthrough and template for NEB runs on VASP.☆17Updated 3 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆13Updated 3 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- ☆26Updated 6 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago