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C |
2 |
general GTO integrals for quantum chemistry |
Jan 18, 2024 |
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Julia |
2 |
Julia implementation of the Obara-Saika approach to computing Gaussian integrals for Quantum chemistry |
Jun 08, 2021 |
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Python |
10 |
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for … |
Apr 12, 2023 |
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Python |
758 |
Python module for quantum chemistry |
Aug 21, 2022 |
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Python |
57 |
Python module for quantum chemistry |
Apr 26, 2023 |
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Python |
89 |
A Schema for Quantum Chemistry |
Apr 05, 2023 |
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Python |
2 |
Python module for quantum chemistry |
Nov 22, 2021 |
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Python |
3 |
Python module for quantum chemistry |
Jul 28, 2022 |
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Python |
8 |
Python module for quantum chemistry |
Jan 11, 2023 |
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Python |
20 |
Quantum Chemistry Web Platform |
Jun 16, 2022 |
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Shell |
5 |
Quantum Chemistry speed test |
May 12, 2022 |
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Python |
8 |
Semiempirical Quantum Chemistry Methods |
Oct 25, 2022 |
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Python |
262 |
Quantum circuits for simulations of quantum chemistry and materials. |
Jul 24, 2022 |
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Python |
2 |
Optimize meshes for quantum chemistry calculations. |
Jan 29, 2023 |
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Python |
49 |
Enable cheminformatics and quantum chemistry |
Apr 25, 2023 |
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Fortran |
2 |
The Merced Quantum Chemistry Package |
May 26, 2022 |
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Vim script |
4 |
VIM highlight files for Quantum Chemistry packages |
Jul 07, 2022 |
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Python |
7 |
Various scripts for quantum chemistry (mainly ORCA) |
Jul 13, 2022 |
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Jupyter Notebook |
2 |
Random useful quantum computing for chemistry things. |
Mar 16, 2022 |
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Fortran |
18 |
Massively parallel software for quantum chemistry calculations |
May 11, 2022 |
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Python |
69 |
OpenFermion quantum chemistry plugin for @rigetti Forest. |
Mar 22, 2023 |
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Python |
7 |
AiiDA plugin for Gaussian quantum chemistry software |
Apr 14, 2023 |
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TeX |
65 |
Solutions for Modern Quantum Chemistry, Szabo & Ostlund |
Apr 22, 2023 |
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Python |
19 |
Basis set optimization library for quantum chemistry |
Apr 21, 2023 |
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Python |
5 |
Pytorch implementation of MPNN for Quantum Chemistry |
Mar 31, 2023 |
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Python |
2 |
Distributed system for scaling quantum chemistry computations |
Nov 20, 2023 |
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Python |
4 |
Analyze data from quantum chemistry softwares |
Apr 19, 2023 |
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Python |
13 |
Databases and Interoperability in Quantum Chemistry |
Jan 03, 2023 |
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Python |
36 |
Quantum computational chemistry based on TensorCircuit |
Apr 27, 2023 |
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Rust |
2 |
Quantum Chemistry in Rust, Author Brent |
Jul 24, 2023 |
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C++ |
159 |
Libint: high-performance library for computing Gaussian integrals in quantum mechanics |
Dec 02, 2022 |
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Jupyter Notebook |
20 |
Generate canonical molecule identifiers for quantum chemistry database |
Jul 12, 2022 |
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Nix |
49 |
Nix derivations for HPC/Quantum chemistry software packages |
Jul 28, 2022 |
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Python |
154 |
SchNet - a deep learning architecture for quantum chemistry |
Oct 09, 2022 |
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Fortran |
24 |
Resources for teaching quantum chemistry courses in Bonn |
Jan 09, 2023 |
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Batchfile |
4 |
Resources for teaching quantum chemistry courses in Bonn |
Jan 03, 2023 |
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Fortran |
3 |
dftd4 interface for the VASP quantum chemistry code. |
Jan 28, 2023 |
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Python |
2 |
AiiDA plugin for the Psi4 Quantum Chemistry package |
Mar 01, 2024 |
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Python |
3 |
General Converter for Quantum Computer |
May 19, 2022 |
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Python |
2 |
Repository for the generative QML for quantum chemistry project |
Nov 06, 2023 |
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TeX |
4 |
Documentation of BDF quantum chemistry program package |
Feb 16, 2022 |
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Python |
3 |
Interface between Quantum Chemistry programs and RDKit |
Aug 24, 2020 |
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Python |
16 |
Deep-learning models for Drug Discovery and Quantum Chemistry |
Mar 22, 2022 |
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Python |
121 |
A distributed compute and database platform for quantum chemistry. |
Apr 04, 2023 |
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Jupyter Notebook |
20 |
Course material for an undergraduate quantum chemistry lab class |
Mar 28, 2023 |
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Python |
19 |
Deep-learning models for Drug Discovery and Quantum Chemistry |
Nov 18, 2022 |
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Ruby |
4 |
Brew formulas for xtb and related quantum chemistry programs |
Dec 12, 2022 |
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Fortran |
483 |
Quantum chemistry and solid state physics software package |
Aug 15, 2022 |
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Python |
4 |
libDMET with quantum computing chemistry solvers of UCCSD |
Apr 21, 2023 |
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Python |
132 |
Quantum chemistry program executor and IO standardizer (QCSchema). |
Apr 25, 2023 |