WMD-group / ElementEmbeddingsLinks
Python package to interact with high-dimensional representations of the chemical elements
☆47Updated this week
Alternatives and similar repositories for ElementEmbeddings
Users that are interested in ElementEmbeddings are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆76Updated 2 weeks ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆132Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated 3 weeks ago
- ☆72Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 8 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated this week
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated this week
- ☆31Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆20Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- The architector python package - for 3D metal complex design. C22085☆73Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- ☆108Updated this week
- A foundational potential energy dataset for materials☆46Updated this week
- A python library for calculating materials properties from the PES☆125Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆79Updated 2 weeks ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago