Pinned Repositories
bagel
Brilliantly Advanced General Electronic-structure Library
bagel-docker
Docker imager containing latest version of BAGEL with minimal dependencies
becke_multicenter_integration
Numerical molecular integrals on Becke's multicenter grids
chem-queue
scripts for submitting jobs for various quantum chemistry codes to SLURM or PBS queues
CiderPress
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
DFTBaby
software package for tight-binding DFT calculations on ground and excited states of molecules
dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
dqc-apps
List of applications of DQC
lewis_structure_finder
Lewis structures are determined for a molecule based only on the elements and atom connectivities
polarization_integrals
Efficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842
humeniuka's Repositories
humeniuka/DFTBaby
software package for tight-binding DFT calculations on ground and excited states of molecules
humeniuka/becke_multicenter_integration
Numerical molecular integrals on Becke's multicenter grids
humeniuka/polarization_integrals
Efficient C++ implementation of the polarization integrals according to Schwerdtfeger et al. Phys. Rev. A 37, 2834-2842
humeniuka/lewis_structure_finder
Lewis structures are determined for a molecule based only on the elements and atom connectivities
humeniuka/bagel
Brilliantly Advanced General Electronic-structure Library
humeniuka/bagel-docker
Docker imager containing latest version of BAGEL with minimal dependencies
humeniuka/chem-queue
scripts for submitting jobs for various quantum chemistry codes to SLURM or PBS queues
humeniuka/CiderPress
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
humeniuka/dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
humeniuka/dqc-apps
List of applications of DQC
humeniuka/geodesic-interpolate
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
humeniuka/home-office-chess
Chess server with chat
humeniuka/home-office-party
humeniuka/iDEA
interacting Dynamic Electrons Approach
humeniuka/IQmol3
IQmol version 3
humeniuka/KSPies
Kohn-Sham Python-based inversion Evaluation Software
humeniuka/mopac
Molecular Orbital PACkage
humeniuka/multistate_density_functionals-v1
Approximate Functionals for Multistate Density Functional Theory
humeniuka/multistate_density_functionals-v2
Approximate Functionals for Multistate Density Functional Theory
humeniuka/NeuralToyNetwork
neural network for recognizing handwritten digits, toy project
humeniuka/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
humeniuka/psi4numpy
Combining Psi4 and Numpy for education and development.
humeniuka/pymol-open-source
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
humeniuka/pyquante2
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
humeniuka/pyscf
Python module for quantum chemistry
humeniuka/semiclassical
Internal conversion rates from semiclassical molecular dynamics
humeniuka/sGDML
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
humeniuka/sGDML_dataset_generation
Parallelize generation of training data for sGDML on a SLURM queue
humeniuka/xcnn
xc deep neural network (XCNN) with a differentiable DFT