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1. ABACUS-Pseudopot-Nao-Square ABACUS-Pseudopot-Nao-Square Public

   Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)

   Python 10 5

2. deepmodeling/abacus-develop deepmodeling/abacus-develop Public

   Forked from abacusmodeling/abacus-develop

   An electronic structure package based on either plane wave basis or numerical atomic orbitals.

   C++ 205 144

3. abacus-zeolite abacus-zeolite Public

   Highly automated workflow for simulating zeolite at DFT level with ABACUS (developing)

   Python

4. Uni-Mol-XC Uni-Mol-XC Public

   Forked from BariumOxide13716/Uni-Mol-XC

   Local chemical environment based machine-learning enabled parameterization of eXchange-Correlation density functionals

   Python