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
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 10 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- ☆23Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- ☆42Updated 7 years ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Updated 4 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…☆23Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 9 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 4 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 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
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- 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 software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated 10 months ago
- ☆12Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated this week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated 9 months ago
- Phonons from ML force fields☆23Updated 3 weeks ago
- Tools for Phono(3)py power users.☆34Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 2 weeks ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months 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）☆12Updated 3 years ago
- ☆19Updated 7 months ago