utf / pymlffLinks
A lightweight python package for reading and writing VASP ML_AB files
☆38Updated 5 months ago
Alternatives and similar repositories for pymlff
Users that are interested in pymlff are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 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
- ☆26Updated 7 months ago
- Visualize vibrational modes from VASP calculations☆42Updated 6 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- ☆42Updated 7 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Defect analysis modules for pymatgen☆52Updated last week
- ☆46Updated 9 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆44Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 5 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Site-Occupation Disorder☆42Updated 3 months ago
- ☆23Updated last year
- ☆36Updated 5 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆23Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 9 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year