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Search results for computational chemistry materials informatics
computational-chemistry
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materials-informatics
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7 search results found
Best Of Atomistic Machine Learning
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203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Catlearn
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82
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Smact
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69
Python package to aid materials design and informatics
Shakenbreak
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63
Defect structure-searching employing chemically-guided bond distortions
Catkit
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52
General purpose tools for high-throughput catalysis
Lobsterpy
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51
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
Pdyna
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21
Python package to analyse the structural dynamics of perovskites
1-7 of 7 search results
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