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- Python package to aid materials design and informatics
- Python package to analyse the structural dynamics of perovskites
- Python package to interact with high-dimensional representations of the chemical elements
TrapLimitedConversion
PublicComputing solar energy conversion limits using the Trap Limited Conversion (TLC) metricCarrierCapture.jl
PublicJulia package to compute trap-assisted electron and hole capture in semiconductors- Distributed representations of ions, inspired by SkipAtom and Skip-Gram
CrystalSpace
PublicPyTASER
PublicPython package to simulate differential absorption spectra of crystals from first principlesMacroDensity
PublicPython package to analyse electron density & electrostatic potential gridspolyhedron_distortion
PublicMLFF
PublicphononDB
PublicPhonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/.github
Publicpolytype
PublicA set of tools and structures for modelling perovskite polytypesChalcogenideGrowth
Publickgrid
PublicunlockNN
PublicDielectric_ML
Publictutorials
Publiceffmass
PublicSCPC-Method
PublicVMOF
PublicPhonons
PublicSMACT_workflows
PublicComputational experiments using SMACT for materials designredox_descriptors
PublicCrystal_structures
Publicsumo
Publicferro_scripts
PublicGQCA_alloys
Public