materialsproject / emmetLinks
Be a master builder of databases of material properties. Avoid the Kragle.
☆62Updated this week
Alternatives and similar repositories for emmet
Users that are interested in emmet are comparing it to the libraries listed below
Sorting:
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated this week
- Statistical Mechanics on Lattices☆82Updated this week
- A Python library and command line interface for automated free energy calculations☆81Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated last month
- Defect analysis modules for pymatgen☆53Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- General purpose tools for high-throughput catalysis☆95Updated 2 months ago
- Building blocks for scientific data pipelines☆40Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 8 months ago
- Automatic generation of crystal structure descriptions.☆123Updated 2 weeks ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- A foundational potential energy dataset for materials☆39Updated last month
- Specification of a common REST API for access to materials databases☆92Updated last month
- ☆67Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆86Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Python package to aid materials design and informatics☆118Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆72Updated last week
- A package to process electrochemical results from atomistic simulations.☆15Updated 3 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆54Updated last month
- Generating Deep Potential with Python☆67Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Active Learning for Machine Learning Potentials☆56Updated this week
- A python library for calculating materials properties from the PES☆106Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆65Updated last month
- The Element Movers Distance for chemical composition similarity☆34Updated 4 months ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- python workflow toolkit☆40Updated 3 weeks ago