An electronic structure package based on either plane wave basis or numerical atomic orbitals.
STRUCTURES25 - Machine-learning OF-DFT implementation using equivariant graph neural networks (JACS 2025).
Nomalizing flows for orbita-free DFT
For electronic structure calculations with neural operators
Analytic nuclear gradients for geometry optimization using STRUCTURES25.
Showcasing minimization algorithms for OFDFT
Julia scripts for fitting and validating the empirical parameters of the third version of ADS OF-DFT.
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