SUNCAT-Center / AtomicStructureGenerator
This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.
☆18Updated 6 years ago
Alternatives and similar repositories for AtomicStructureGenerator:
Users that are interested in AtomicStructureGenerator are comparing it to the libraries listed below
- The Element Movers Distance for chemical composition similarity☆33Updated last week
- ☆27Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- Defect analysis modules for pymatgen☆47Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Crystal graph attention neural networks for materials prediction☆27Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated last week
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 6 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 8 months ago
- ☆66Updated last year
- LAMMPS plugin for AiiDA☆25Updated last week
- ☆41Updated 6 years ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆18Updated this week
- Be a master builder of databases of material properties. Avoid the Kragle.☆59Updated this week
- Mirror of http://zeoplusplus.org/☆9Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Some ongoing projects in Zhu's group☆27Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆54Updated 2 years ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago