materialsproject / emmetLinks
Be a master builder of databases of material properties. Avoid the Kragle.
☆63Updated last week
Alternatives and similar repositories for emmet
Users that are interested in emmet are comparing it to the libraries listed below
Sorting:
- Defect analysis modules for pymatgen☆61Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆107Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 3 weeks ago
- Statistical Mechanics on Lattices☆90Updated 2 weeks ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- A python library for calculating materials properties from the PES☆129Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆133Updated 2 weeks ago
- Automatic generation of crystal structure descriptions.☆126Updated 2 weeks ago
- Building blocks for scientific data pipelines☆43Updated last week
- ☆72Updated 2 years ago
- General purpose tools for high-throughput catalysis☆99Updated 7 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- The Element Movers Distance for chemical composition similarity☆36Updated 9 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Specification of a common REST API for access to materials databases☆98Updated last week
- A package to process electrochemical results from atomistic simulations.☆16Updated 5 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated this week
- An ecosystem for digital reticular chemistry☆52Updated last year
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- A foundational potential energy dataset for materials☆49Updated 3 weeks ago
- Python package to aid materials design and informatics☆128Updated 3 weeks ago
- Generating Deep Potential with Python☆70Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆47Updated last week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 5 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆45Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Library for Crystal Symmetry in Rust☆69Updated this week