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1. ddx ddx Public

   A C++23 library for automatic differentiation; python bindings available

   C++ 1

2. Seitz Seitz Public

   A C++23 library for Crystal symmetry analysis and structure generation (with python bindings)

   C++

3. einsum einsum Public

   C++23 implementation of Einstein summation convention for tensor operations. Provides a type-safe API for complex tensor manipulations using NumPy-like notation. Supports matrix multiplication, Had…

   C++

4. ReverseMonteCarlo ReverseMonteCarlo Public

   C++23 Reverse Monte Carlo for atomic structure refinement against PDF g(r) / S(Q) and ADF data, with mcSQS special quasirandom structure generation

   C++

5. FastCast FastCast Public

   An all-purpose C++ casting tool

   C++

6. Forcesmith Forcesmith Public

   Fits interatomic potentials to DFT reference data by force-matching forces, energies and stresses. Modern C++23, supporting EAM, ADP, Tersoff, Stillinger-Weber and ML potentials.

   C++