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ELFES
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ELFES
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Theory
Theory
Electronic Structure
Electronic Structure
Notation and Conventions
Kohn–Sham Density Functional Theory
Periodic Systems
Localized Atomic-Orbital Basis
Plane-Wave Basis
Auxiliary-Basis Expansion and Projection of Density
Pseudopotentials and Effective-Core Operators
Projector-Augmented-Wave Method
Hubbard U Correction
Equivariance
Equivariance
Symmetry and Groups
Representations of SO(3) and O(3)
Spherical Harmonics
Tensor Product Representations
Spatial and Spin Symmetries
Real-Space Fields
LCAO Operators
Machine Learning
Machine Learning
Conceptual Framework
Atomistic Graph
Message Passing
API Reference
API Reference
elfes.physics
elfes.data
elfes.nn
elfes.models
elfes.io
elfes.io
elfes.io.abacus
elfes.io.basis
elfes.io.hdf5
elfes.io.pyscf
elfes.io.vasp
ELFES
ELFES (pronounced “elves”) is an
E
quivariant
L
earning
F
ramework for
E
lectronic
S
tructure.
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