mogroupumd / aimdLinks
☆41Updated 6 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
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆44Updated 8 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 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 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
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- ☆16Updated 5 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- ☆27Updated 2 years ago
- ☆49Updated 2 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆59Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- ASE interface for fully constant potential with VASP☆34Updated 8 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 9 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- A Python suite for manipulating VASP input and output☆46Updated last year
- ☆19Updated 6 years ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆13Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- ☆53Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last month