Popular repositories Loading

1. isolated_atomic_energies isolated_atomic_energies Public

   4

2. mofgen mofgen Public

   Python 3

3. BH76-PySCF-PyFLOSIC BH76-PySCF-PyFLOSIC Public

   Inputs / data for the BH76 test set using PySCF and PyFLOSIC (to optimize FODs)

   Python 1 2

4. UEG_LFF UEG_LFF Public

   Analytical models of the static density- and spin- local field factors of the uniform electron gas. Fitted to QMC data and constrained to theoretical limits

   Python 1 1

5. atomate2 atomate2 Public

   Forked from materialsproject/atomate2

   Modifications of atomate2 for MP flows

   Python 1 1

6. ultranonlocal_semiconductors ultranonlocal_semiconductors Public

   Practical calculations of ultranonlocality in semiconductors and simple metals using standard electronic structure codes

   Python 1