mogroupumd / Topological_AnalysisLinks
Topological analysis for Li local space, site, pathway in crystal structures
☆14Updated 6 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"☆31Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 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…☆27Updated 2 years ago
- Phonons from ML force fields☆23Updated 6 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆17Updated 7 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
- ☆22Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- ☆13Updated last year
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Updated 3 weeks ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- ☆45Updated 7 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Tools for Phono(3)py power users.☆35Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- ☆17Updated 8 months ago
- An interactive viewer☆14Updated 5 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Updated 4 months ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago