materialsproject / maggmaLinks
Building blocks for scientific data pipelines
☆44Updated last week
Alternatives and similar repositories for maggma
Users that are interested in maggma are comparing it to the libraries listed below
Sorting:
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆64Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 10 months ago
- Library for Crystal Symmetry in Rust☆57Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- jobflow is a library for writing computational workflows.☆111Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- python workflow toolkit☆43Updated 3 weeks ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆38Updated 7 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 10 months ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆11Updated 2 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated last week
- Computing representations for atomistic machine learning☆73Updated this week
- ☆40Updated last week
- Tools for machine learnt interatomic potentials☆38Updated 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 vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 9 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Grand canonical optimization of grain boundary phases.☆27Updated 4 months ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago