Computational Chemistry PhD student at Southampton University.
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pymatgen
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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
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quacc
quacc PublicForked from Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the exascale era.
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tutorials
tutorials PublicForked from onetep-devel/tutorials
Tutorials for the ONETEP Linear-Scaling DFT Code
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