hyllios / CGATLinks
Crystal graph attention neural networks for materials prediction
☆30Updated 2 years ago
Alternatives and similar repositories for CGAT
Users that are interested in CGAT are comparing it to the libraries listed below
Sorting:
- Crystal Edge Graph Attention Neural Network☆23Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- Active Learning for Machine Learning Potentials☆63Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- Statistical Mechanics on Lattices☆92Updated this week
- Heat capacity predictor for porous materials☆14Updated last year
- Metadynamics code on the G-space.☆15Updated 3 weeks ago
- ☆118Updated this week
- Representation Learning from Stoichiometry☆60Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- ☆24Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Updated 3 months ago
- Wyckoff Inorganic Crystal Generator Framework☆28Updated 11 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- A foundational potential energy dataset for materials☆51Updated last week
- ☆73Updated 2 years ago
- Generating Deep Potential with Python☆72Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated last week
- MatDeepLearn for DOS prediction☆26Updated 3 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆42Updated 2 weeks ago
- ☆69Updated 4 years ago
- Original implementation of CSPML☆29Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 3 months ago
- The Element Movers Distance for chemical composition similarity☆36Updated 10 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- A python library for calculating materials properties from the PES☆130Updated this week