bjmorgan / site-analysisLinks
Analysing molecular dynamics simulations of crystalline materials using site occupations
☆18Updated this week
Alternatives and similar repositories for site-analysis
Users that are interested in site-analysis are comparing it to the libraries listed below
Sorting:
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- A collection of files related to machine learning force fields☆21Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 3 weeks ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 9 months ago
- Quick tools for materials chemistry☆19Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Some ongoing projects in Zhu's group☆28Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆26Updated this week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 11 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 2 months ago
- ☆18Updated 7 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- 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
- Band alignment plotting tool☆26Updated 7 months ago
- ☆17Updated 5 months ago
- ☆21Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆12Updated 2 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- ☆22Updated 2 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Generate isosurface from density data☆14Updated 5 months ago
- Phonons from ML force fields☆23Updated 3 months ago