Matgenix / pysissoLinks
Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
☆55Updated last year
Alternatives and similar repositories for pysisso
Users that are interested in pysisso are comparing it to the libraries listed below
Sorting:
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'☆74Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆19Updated 3 years ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆22Updated 3 weeks ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆63Updated 2 years ago
- ☆56Updated 4 years ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆56Updated 3 months ago
- Python library for the construction of porous materials using topology and building blocks.☆69Updated last month
- Modules for cross validation, evaluation and plot of SISSO☆15Updated 5 years ago
- ☆96Updated 6 months ago
- ☆59Updated 7 months ago
- MatDeepLearn for DOS prediction☆24Updated 2 years ago
- ASE interface for fully constant potential with VASP☆35Updated 9 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 3 weeks ago
- ☆54Updated 3 months ago
- ☆17Updated 3 years ago
- ☆44Updated 9 months ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- Generate random alloys and compute various properties☆56Updated 7 months ago
- MLMD: a programming-free AI platform to predict and design materials☆70Updated this week
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆31Updated 6 months ago
- AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction☆10Updated last year
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Automatic generation of crystal structure descriptions.☆121Updated last week
- Generating Deep Potential with Python☆67Updated this week
- ☆28Updated 2 years ago
- A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.☆286Updated 3 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Crystal Graph Convolutional Neural Networks tutorial☆27Updated 2 years ago