quantumbeam / BBO-RietveldLinks
Automated crystal structure analysis based on blackbox optimisation
☆32Updated 10 months ago
Alternatives and similar repositories for BBO-Rietveld
Users that are interested in BBO-Rietveld are comparing it to the libraries listed below
Sorting:
- ☆44Updated 3 weeks ago
- Atomistic simulation hands on tutorial on Matlantis☆52Updated 3 weeks ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆83Updated 9 months ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- ab-Initio Configuration Sampling tool kit (abICS)☆17Updated 3 months ago
- Data-driven risk-conscious thermoelectric materials discovery☆16Updated 2 weeks ago
- CrySPY is a crystal structure prediction tool written in Python.☆136Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- ☆21Updated 6 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last month
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.☆24Updated 2 years ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆43Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated last year
- high dimensional neural network potential☆22Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 5 months ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- Generating geometries for electronic structure calculations from CIF files.☆44Updated 9 months ago
- CuPd cluster expansion calculations☆12Updated 8 years ago
- ☆38Updated 6 years ago
- VASP Integrated Supporting Environment☆24Updated 2 months ago
- ☆21Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- Automatic generation of crystal structure descriptions.☆123Updated last week