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Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property cons...
Created
2024-11-27
58 commits to main branch, last one 2 days ago
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome
ab-initio
chemistry
materials
awesome-list
data-science
phase-diagram
materials-data
phase-diagrams
crystallography
materials-design
materials-genome
crystal-structure
materials-science
materials-platform
atomistic-simulations
materials-discoveries
materials-informatics
computational-materials
computational-materials-engineering
Created
2018-02-15
139 commits to master branch, last one 6 months ago
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Created
2018-03-18
5,306 commits to master branch, last one 5 months ago
Python package to aid materials design and informatics
Created
2013-11-04
1,663 commits to master branch, last one 2 months ago
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Created
2013-09-12
656 commits to master branch, last one 9 months ago
Defect structure-searching employing chemically-guided bond distortions
Created
2021-08-25
1,507 commits to main branch, last one about a month ago
Julia package to compute trap-assisted electron and hole capture in semiconductors
Created
2018-04-23
326 commits to master branch, last one 3 days ago
Python package to interact with high-dimensional representations of the chemical elements
Created
2022-05-17
634 commits to main branch, last one 2 months ago
A foundational potential energy dataset for materials
Created
2024-11-19
163 commits to main branch, last one a day ago