peizong / alloy2vecLinks
☆11Updated 8 months ago
Alternatives and similar repositories for alloy2vec
Users that are interested in alloy2vec are comparing it to the libraries listed below
Sorting:
- Scripts to extract various properties from VASP OUTCAR file☆11Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- Some examples of using pymatgen code☆22Updated 8 months ago
- ☆20Updated last year
- A computational framework to automate point defect calculations☆36Updated 7 years ago
- Accelerated Design of Layered Materials with Bayesian Optimization☆19Updated 6 years ago
- ☆20Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 10 months ago
- Machine Learning for High Entropy Alloy☆16Updated 4 years ago
- Data-driven risk-conscious thermoelectric materials discovery☆16Updated 3 weeks ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- ☆11Updated 2 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆41Updated last year
- Generate random alloys and compute various properties☆53Updated 6 months ago
- Code to generate crystalline lattice with different orientations.☆9Updated 2 months ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆10Updated 12 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 10 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- ☆16Updated 5 years ago
- Quick tools for materials chemistry☆17Updated last year
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 4 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated 11 months 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