tsudalab / combo3Links
COMBO for Python 3
☆34Updated 2 years ago
Alternatives and similar repositories for combo3
Users that are interested in combo3 are comparing it to the libraries listed below
Sorting:
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 3 years ago
- Automated crystal structure analysis based on blackbox optimisation☆33Updated last year
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- ☆45Updated last week
- ☆21Updated 6 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- ☆11Updated 4 years ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆18Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆59Updated 2 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 3 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆81Updated last week
- ☆34Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Data Science for Materials Science☆65Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Updated last year
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆12Updated last month
- Sparse Gaussian Process Potentials☆28Updated last month
- high dimensional neural network potential☆22Updated 2 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials …☆22Updated 4 years ago
- ☆14Updated 11 months ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Alchemical machine learning interatomic potentials☆31Updated 11 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago