quantumbeam / BBO-Rietveld
Automated crystal structure analysis based on blackbox optimisation
☆25Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for BBO-Rietveld
- CrySPY is a crystal structure prediction tool written in Python.☆115Updated 5 months ago
- ☆32Updated last week
- Atomistic simulation hands on tutorial on Matlantis☆32Updated last year
- VASP Integrated Supporting Environment☆19Updated 7 months ago
- A grain boundary generation code☆56Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 3 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆37Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- ☆40Updated 2 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆50Updated 2 years ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- Sparse Gaussian Process Potentials☆27Updated 3 months ago
- Materials Interface: methods in computational materials science☆26Updated 7 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆46Updated 6 years ago
- A... M... L...☆47Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 8 months ago
- A Python library and command line interface for automated free energy calculations☆70Updated last week
- Derivative structure enumeration library☆59Updated 3 months ago
- DiffPy-CMI tutorial files for the ADD2019 workshop, ILL, Grenoble☆11Updated 5 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆16Updated 10 months ago
- ☆25Updated last month
- COMBO for Python 3☆33Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆48Updated this week
- Tutorial notebook for symmetry features in ASE☆23Updated 4 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆45Updated 5 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- A collection of crystal structures from first-principles simulations☆24Updated 4 years ago
- Automatic generation of crystal structure descriptions.☆103Updated this week