mogroupumd / aimdLinks
☆42Updated 7 years ago
Alternatives and similar repositories for aimd
Users that are interested in aimd are comparing it to the libraries listed below
Sorting:
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- ☆44Updated 9 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…☆23Updated 2 years 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
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- ☆36Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆60Updated last month
- ☆55Updated 2 years ago
- ASE interface for fully constant potential with VASP☆35Updated 9 months ago
- Site-Occupation Disorder☆41Updated 3 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 10 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 2 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- ☆52Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆94Updated last week
- Tools for Phono(3)py power users.☆33Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 10 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆70Updated last year
- A Python suite for manipulating VASP input and output☆46Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A python interface of NEP☆54Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago