Popular repositories Loading

1. NN_PES_Gen NN_PES_Gen Public

   Tutorial describing the generation of neural network based potential energy surfaces

   Python 2

2. PhysNet_f32f64 PhysNet_f32f64 Public

   Single- and double-precision Codes for PhysNet

   Python 1 1

3. beta-diketones beta-diketones Public

   Data set for a neural network based examination of malonaldehyde, acetoacetaldehyde and acetylacetone

   1

4. vpt2_tutorial vpt2_tutorial Public

   Tutorial describing the use of external potential energy surfaces (PhysNet) in Gaussian for the calculation of VPT2 Frequencies

   Python

5. dmc_gpu_PhysNet dmc_gpu_PhysNet Public

   GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials

   Python

6. KerNN KerNN Public

   Pytorch implementation of the KerNN (Kernel + NN) codes

   Python 1