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58 repositories
PDynA
PublicPython package to analyse the structural dynamics of perovskitesElementEmbeddings
PublicPython package to interact with high-dimensional representations of the chemical elementsSMACT
PublicPython package to aid materials design and informaticsTrapLimitedConversion
PublicComputing solar energy conversion limits using the Trap Limited Conversion (TLC) metric- Julia package to compute trap-assisted electron and hole capture in semiconductors
skipspecies
PublicDistributed representations of ions, inspired by SkipAtom and Skip-GramCrystalSpace
PublicPyTASER
PublicPython package to simulate differential absorption spectra of crystals from first principlesMacroDensity
PublicPython package to analyse electron density & electrostatic potential gridspolyhedron_distortion
PublicMLFF
Public- Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/
.github
Publicpolytype
PublicA set of tools and structures for modelling perovskite polytypesChalcogenideGrowth
PublicunlockNN
PublicDielectric_ML
Publictutorials
Publiceffmass
PublicPhonons
PublicSMACT_workflows
PublicComputational experiments using SMACT for materials designredox_descriptors
PublicCrystal_structures
Publicferro_scripts
Public