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Python package

Installation
PySCF single-point calculations
GPU4PySCF
SCF settings
ASE

Compiled languages

C++ (LibTorch)
Fortran (FTorch)
GauXC (C++, C, Fortran)

Skala in electronic structure packages

CP2K
FHI-aims

Performance

Performance & scaling

References

Skala 1.1 model
Older models
- Skala 1.0 model
Skala preprint
Breaking bonds, breaking ground

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By Microsoft Research, AI for Science