zachglick
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Workshop material for "Practical Introduction to Neural Network Potentials"
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performance_benchmarking Public
Scripts and data for benchmarking CPU & memory usage of quantum chemistry calculations
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fftk-psi4-translation Public
Set of QC input/output files generated/parsed by FFTK and their corresponding Psi4 translations
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optking Public
Forked from psi-rking/optkingoptking: A Python version of the PSI4 geometry optimization program by R.A. King
Python BSD 3-Clause "New" or "Revised" License UpdatedAug 21, 2021 -
CrystaLattE Public
Forked from carlosborca/CrystaLattESet of scripts to automate the calculation of crystal lattice energies.
Python GNU Lesser General Public License v3.0 UpdatedJul 23, 2021 -
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psicode-hugo-website Public
Forked from psi4/psicode-hugo-websitesoon to be replacement for psicode.org
HTML UpdatedDec 7, 2020 -
PsiCon2020-SAPT Public
A brief tutorial explaining how to use Psi4's Symmetry-Adapted Perturbation Theory (SAPT) code to analyze intermolecular interactions.
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directional-mpnn Public
Message Passing Neural Networks for Directional Properties: Fast and Transferable Atomic Multipoles
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AP-Net Public
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
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QCEngine Public
Forked from MolSSI/QCEngineQuantum chemistry program executor and IO standardizer (QCSchema).
Python BSD 3-Clause "New" or "Revised" License UpdatedJun 28, 2020 -
quantum chemistry common driver and databases
Python BSD 3-Clause "New" or "Revised" License UpdatedOct 18, 2019 -
xyz2mol Public
Forked from jensengroup/xyz2molConverts and xyz file to an RDKit mol object
Python MIT License UpdatedJul 16, 2019 -
LightGBM Public
Forked from microsoft/LightGBMA fast, distributed, high performance gradient boosting (GBT, GBDT, GBRT, GBM or MART) framework based on decision tree algorithms, used for ranking, classification and many other machine learning …
C++ MIT License UpdatedJul 9, 2019 -
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ICPC-Notebook Public
A working collection of implementation and pseudocode for algorithms and data structures fundamental to the ACM-ICPC competition
UpdatedSep 3, 2018 -
MolecularSymmetry Public
A tool for calculating and displaying molecular symmetry
Java UpdatedSep 27, 2017 -
summer-program Public
Forked from CCQC/summer-programRepository for all summer program related programs
Python UpdatedJul 17, 2017 -
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