materialsproject / maggmaLinks
Building blocks for scientific data pipelines
☆43Updated 3 weeks ago
Alternatives and similar repositories for maggma
Users that are interested in maggma are comparing it to the libraries listed below
Sorting:
- Library for Crystal Symmetry in Rust☆58Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Tools for machine learnt interatomic potentials☆39Updated this week
- jobflow is a library for writing computational workflows.☆113Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 10 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- A fully featured ASE calculator for xTB☆21Updated last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆39Updated last month
- python workflow toolkit☆44Updated 2 weeks ago
- Generate symmetrized force constants☆25Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated 3 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆43Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Extended XYZ specification and parsers☆22Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆64Updated last week
- ☆26Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆39Updated 8 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last week
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆129Updated this week