WMD-group / ElementEmbeddingsLinks
Python package to interact with high-dimensional representations of the chemical elements
☆44Updated last 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☆58Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆73Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆125Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- ☆69Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆68Updated 2 weeks ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 10 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆60Updated last week
- A python library for calculating materials properties from the PES☆121Updated last week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- OVITO Python modifier to compute the Warren-Cowley parameters.☆33Updated 6 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- An ecosystem for digital reticular chemistry☆50Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- A foundational potential energy dataset for materials☆42Updated last month
- ☆26Updated last month
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago