6 projects
qc-grid
Grid performs numerical integration, interpolation and differentiation.
grid-tmp
Grid performs numerical integration, interpolation and differentiation.
qc-cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
qc-AtomDB
AtomDB is a database of atomic and ionic properties.
qc-selector
Subset selection with maximum diversity.
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
