Popular repositories Loading

1. VASP_2_Wannier90 VASP_2_Wannier90 Public

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

   Python 4 2

2. mace_phonopy mace_phonopy Public

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

   Python 4

3. 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

4. QE_automate QE_automate Public

   create Quantum Espresso input files for high-throughput calculations

   Python 2

5. almaBTE_io almaBTE_io Public

   Python class that 1- creates input files for almaBTE and 2- analyzes outputs from almaBTE

   Python 2

6. CHGNet_phonopy CHGNet_phonopy Public

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

   Python 2