Popular repositories Loading

1. qml-lightning qml-lightning Public

   Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate models in lightning-fast time.

   Cuda 14 1

2. cuda_mace cuda_mace Public

   CUDA implementations of MACE models

   C++ 13 1

3. FreeEnergyDerivatives FreeEnergyDerivatives Public

   Toolkit containing explicit classical free energy derivatives for computing solvation (hydration) energies of molecules. Provides a no-hassle script that computes the required integrals.

   Python 8

4. XIELU XIELU Public

   Python 2 2

5. openmm-qml-lightning openmm-qml-lightning Public

   C++ 1

6. sphericart_torch sphericart_torch Public

   Spherical harmonics in Pytorch

   C++ 1