Popular repositories Loading

1. VASP_2_Wannier90 VASP_2_Wannier90 Public

   create WANNIER90 input files from VASP runs for high-throughput calculations

   Python 11 2

2. mace_phonopy mace_phonopy Public

   code to generate 2nd order interatomic force constants from phonopy using mace ML potentials

   Python 8

3. CATGNN_phonon_DOS CATGNN_phonon_DOS Public

   code used to predict phonon DOS using our developed CATGNN model

   Python 5 4

4. bulk_modulus_MACE_CHGNet bulk_modulus_MACE_CHGNet Public

   code to calculate bulk modulus using machine learning potentials such as MACE and CHGNet

   Python 4

5. CATGNN CATGNN Public

   CATGNN to predict bonding properties which was developed in our extreme lattice thermal conductivity study

   Python 3

6. QE_automate QE_automate Public

   create Quantum Espresso input files for high-throughput calculations

   Python 2