PhasesResearchLab / pySIPFENNLinks
Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
☆25Updated last month
Alternatives and similar repositories for pySIPFENN
Users that are interested in pySIPFENN are comparing it to the libraries listed below
Sorting:
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆40Updated 3 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆69Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 6 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Grand canonical optimization of grain boundary phases.☆27Updated 5 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆16Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago
- Defect analysis modules for pymatgen☆56Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Phonons from ML force fields☆23Updated 3 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- A for finding optimized SQS structures tool written in C++☆51Updated 2 weeks ago
- ☆39Updated 9 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 10 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆37Updated 2 months ago
- High-throughput DFT of MOFs using ASE/VASP☆29Updated 2 years ago
- machine learning interatomic potentials aiida plugin☆16Updated last week
- zeo++ fork of the LSMO☆19Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated last week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆34Updated 6 months ago