science 3 chemistry 3 materials 3 energy 3 quantum chemistry 3 active learning 3 materials science 3 density-functional-theory 3 AI 3 sequential learning 3 artificial intelligence 3 battery 2 electronic structure 2 machine learning 2 DFT 2 molecular dynamics 2 mdanalysis 2 molecular-dynamics 2 natural orbitals 1 computational modeling 1 multi-reference 1 active space 1 PySCF 1 NOON 1 CASSCF 1 machine learning interatomic potentials 1 anndata 1 dft 1 large language models 1 generative AI 1 microscopy 1 spectroscopy 1 atomic simulation 1 experimental analysis 1 literature mining 1 defect 1 luminescence 1 absorption 1 electron-phonon coupling 1 cp2k 1 analysis 1 pure python 1 numba dft 1 manas sharma 1 bragitoff 1 pyfock 1 molecular integrals 1 cuda-support 1 dft-calculations 1 electronic-structure 1 gaussian-basis-function 1 hartree-fock 1 molecular-integrals 1 quantum-chemistry 1 GPU 1 JAX 1 Kohn-Sham 1 autodiff 1 differentiable 1 alloys 1 ase 1 cluster expansion 1 monte carlo 1 scientific computing 1 crystal 1 high-throughput screening 1