hyllios / CGATLinks
Crystal graph attention neural networks for materials prediction
☆28Updated 2 years ago
Alternatives and similar repositories for CGAT
Users that are interested in CGAT are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- ☆23Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 9 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- ☆108Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Crystal Edge Graph Attention Neural Network☆24Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆132Updated this week
- ☆34Updated 3 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆63Updated this week
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆45Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- ☆65Updated 4 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- ☆44Updated 2 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Original implementation of CSPML☆29Updated 11 months ago
- Official implementation of DeepDFT model☆85Updated 2 years ago