angeloziletti / ai4materialsLinks
Deep learning for crystal-structure recognition and analysis of atomic structures
☆42Updated last year
Alternatives and similar repositories for ai4materials
Users that are interested in ai4materials are comparing it to the libraries listed below
Sorting:
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 months ago
- ☆26Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆20Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 11 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 11 months ago
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- high dimensional neural network potential☆23Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.☆19Updated 6 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated 2 years ago
- materialsvirtuallab / Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-ConductorsJupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Updated 4 years ago
- Original implementation of CSPML☆24Updated 6 months ago
- ☆17Updated 4 years ago
- Machine learning model for crystal lattice constant prediction☆14Updated 4 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆61Updated 2 years ago
- MatDeepLearn for DOS prediction☆24Updated 2 years ago
- Crystal graph attention neural networks for materials prediction☆27Updated last year
- ☆32Updated 4 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- ☆21Updated 5 years ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- ☆11Updated 4 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago