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Torch Autodiff Utility
Installation
Module reference
Autograd Utility
Autograd Utility: Batched
Autograd Utility: Checks
Autograd Utility: Jacobian
Autograd Utility: Gradcheck
Autograd Utility: Hessian
Autograd Utility: PyTorch AD functions
Autograd Utility: Loop-based Jacobian
Batch Utility
Batch: Agnostic Ops
Batch Utility: Masks
Batch Utility: Atom Masks
Batch Utility: Masks
Batch Utility: Masks
Batch Utility: Jitted Versions
Conversion
Conversion: numpy
Conversion: PSE
Conversion: PyTorch-specific Tools
Conversion: Array/Tensor
Data
Data: Electronegativities
Data: Getter Functions
Data: Chemical hardnesses
Data: Masses
Data: Molecules
Data: Periodic Table
Data: Radii
Data: Charges
Exceptions
Exceptions: I/O
Exceptions: Structure
Exceptions: PyTorch
I/O
I/O: Checks
I/O Checks: Molecule
I/O Checks: Shape
I/O: Read
I/O Read: CHRG/UHF
I/O Read: From Path
I/O Read: ORCA
I/O Read: JSON
I/O Read: General
I/O Read: tblite
I/O Read: Turbomole
I/O Read: XYZ
I/O: Write
I/O Write: General
I/O Write: XYZ
I/O Write: XYZ
Math
Math: Einsum
Molecule
Molecule: Bonds
Molecule: Representation
Molecule: Geometry
Molecule: Property
Coordination number
Coordination number: Common helpers
Coordination number: Counting functions
Coordination number: DFT-D3
Coordination number: DFT-D4
Coordination number: Defaults
Coordination number: EEQ
Coordination number: GFN2-xTB
Safe Operations
SafeOps: Distance
SafeOps: Elementary Functions
SafeOps: Linear Algebra
SafeOps: Utility and Helpers
Tools
Tools: Caching
Tools: Memory
Typing
Typing: Builtins
Typing: Compatibility
Typing: PyTorch
Units
Units: CODATA
Units: Energy
Units: Length
Units: Mass
Units: Math Constants
Units: Spectroscopy
Units: Time
Repository
Suggest edit
Units: Math Constants
Units: Math Constants
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Mathematical constants