materialsproject / emmetLinks
Be a master builder of databases of material properties. Avoid the Kragle.
☆63Updated this 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☆59Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆105Updated last week
- A Python library and command line interface for automated free energy calculations☆84Updated 2 weeks ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 2 weeks ago
- General purpose tools for high-throughput catalysis☆97Updated 5 months ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Building blocks for scientific data pipelines☆43Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆129Updated this week
- Python package to aid materials design and informatics☆127Updated last week
- ☆71Updated 2 years ago
- Automatic generation of crystal structure descriptions.☆125Updated 3 weeks ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- A python library for calculating materials properties from the PES☆125Updated this week
- Statistical Mechanics on Lattices☆90Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years 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
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 4 months ago
- A package to process electrochemical results from atomistic simulations.☆15Updated 4 months ago
- Generating Deep Potential with Python☆70Updated this week
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆97Updated last month
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆116Updated last year
- Active Learning for Machine Learning Potentials☆61Updated 3 months ago
- A foundational potential energy dataset for materials☆46Updated 2 weeks ago
- More efficient and faster version of pyscal☆25Updated 6 months ago
- Tools for implementing and consuming OPTIMADE APIs in Python☆83Updated last week
- Automatic Topological Generator for Framework Structures☆19Updated 7 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago