kaist-amsg / CGCNN-HDLinks
☆16Updated 3 years ago
Alternatives and similar repositories for CGCNN-HD
Users that are interested in CGCNN-HD are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 6 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…☆21Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆48Updated last week
- Original implementation of CSPML☆29Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated this week
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆57Updated 2 months ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- Collection of tutorials to use the MACE machine learning force field.☆51Updated last week
- ☆26Updated 2 years ago
- ☆32Updated 4 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆27Updated 10 months ago
- ☆73Updated 2 years ago
- ☆117Updated 3 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- ☆67Updated 4 years ago
- ☆35Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- Python library for the construction of porous materials using topology and building blocks.☆81Updated 8 months ago
- image-based generative model for inverse design of solid state materials☆42Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated 3 months ago