mogroupumd / Topological_AnalysisLinks
Topological analysis for Li local space, site, pathway in crystal structures
☆13Updated 5 years ago
Alternatives and similar repositories for Topological_Analysis
Users that are interested in Topological_Analysis are comparing it to the libraries listed below
Sorting:
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 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…☆25Updated 2 years ago
- ☆22Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆19Updated last week
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- ☆43Updated 7 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 7 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 5 months ago
- ☆26Updated last year
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- ☆13Updated 3 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 3 weeks ago
- An interactive viewer☆14Updated 5 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆14Updated 4 years ago