materialsproject / maggmaLinks
Building blocks for scientific data pipelines
☆43Updated this week
Alternatives and similar repositories for maggma
Users that are interested in maggma are comparing it to the libraries listed below
Sorting:
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- Library for Crystal Symmetry in Rust☆64Updated last week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- jobflow is a library for writing computational workflows.☆114Updated this week
- Tools for machine learnt interatomic potentials☆39Updated 3 weeks ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated last week
- Generate symmetrized force constants☆26Updated this week
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- More efficient and faster version of pyscal☆25Updated 6 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆40Updated 9 months ago
- python workflow toolkit☆45Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆27Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Defect analysis modules for pymatgen☆59Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Specification of a common REST API for access to materials databases☆98Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- A fully featured ASE calculator for xTB☆21Updated last year
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week