Ab initio calacations, Theoretical crystallisation, Molecular crystals
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Imperial College London
- 80 Wood Lane, London, United Kingdom
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DFT-scripts
DFT-scripts PublicContains useful classes, scripts developed during periodic DFT research. Note the generality is an important consideration.
Python
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crystal_functions
crystal_functions PublicForked from crystal-code-tools/CRYSTALpytools
This repository contains functions to be used with CRYSTAL.
Jupyter Notebook
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crystal_shape_control
crystal_shape_control PublicForked from cmsg-icl/crystal_shape_control
The repository for Imperial-BASF research project on multi-scale modelling of molecular crystals.
Jupyter Notebook
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