Matgenix / pysisso
Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
☆54Updated 11 months ago
Alternatives and similar repositories for pysisso:
Users that are interested in pysisso are comparing it to the libraries listed below
- Crystal Graph Convolutional Neural Networks tutorial☆23Updated 2 years ago
- Modules for cross validation, evaluation and plot of SISSO☆15Updated 5 years ago
- MatDeepLearn for DOS prediction☆23Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆89Updated last year
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆20Updated 3 weeks ago
- An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordin…☆9Updated 2 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆46Updated 6 years ago
- A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.☆273Updated last week
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- ☆53Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- ☆15Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆64Updated 3 months ago
- ☆89Updated 2 months ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆17Updated 3 years ago
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆26Updated 6 years ago
- ☆47Updated last year
- Generate random alloys and compute various properties☆53Updated 4 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆49Updated last week
- MLMD: a programming-free AI platform to predict and design materials☆61Updated last month
- ☆108Updated 2 years ago
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆57Updated 5 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆39Updated this week
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆28Updated 8 months ago
- ☆57Updated 3 months ago
- This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'☆70Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆88Updated last month
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- ☆21Updated 4 years ago