utf / pymlff
A lightweight python package for reading and writing VASP ML_AB files
☆35Updated 2 weeks ago
Alternatives and similar repositories for pymlff:
Users that are interested in pymlff are comparing it to the libraries listed below
- Band structure unfolding made easy!☆45Updated this week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 10 months ago
- ☆66Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 5 months ago
- Tools for Phono(3)py power users.☆32Updated last year
- ☆36Updated 5 months ago
- ☆25Updated 2 months ago
- quick analysis of vasp calculation☆35Updated 9 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Visualize vibrational modes from VASP calculations☆39Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years 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
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- ☆41Updated 6 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆24Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆22Updated 2 weeks ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- A... M... L...☆47Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆46Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 5 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year