Here are
21 public repositories
matching this topic...
RadonPy is a Python library to automate physical property calculations for polymer informatics.
Updated
Dec 26, 2023
Python
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Updated
Dec 18, 2024
Python
RESP with inter- and intra-molecular constraints in Psi4.
Updated
May 26, 2023
Python
SAPT energy calculator built using MDAnalysis and Psi4
Updated
Jul 6, 2024
Python
Conformer searching package.
An optimizer for quantum chemical calculation including artificial force induced reaction method
Updated
Dec 21, 2024
Python
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Updated
Dec 7, 2024
Python
Combining Psi4 and Julia for education and development.
Updated
Aug 8, 2020
Jupyter Notebook
An application for viewing normal modes, xyz and cml files. PSI4 and hfscf compatible.
Run sets of computational chemistry calculations in batch.
Updated
Feb 28, 2019
Shell
Cheminformatics course at [Ho Chi Minh City University of Technology and Education (HCMUTE)
Updated
Nov 22, 2024
Jupyter Notebook
A web UI app for Psi4 calculations
Updated
May 16, 2024
Python
Psi4 Tutorial for Beginners.
Updated
Aug 4, 2022
Jupyter Notebook
A simple ASE calculator for psi4
Updated
Jul 23, 2019
Python
Quant Chem python scripts using PSI4 and RdKit
Updated
May 20, 2024
Jupyter Notebook
Batch job processor for Psi4 (Windows).
Updated
Feb 22, 2022
Python
TDDFT tutorial at PsiCon2020
Updated
Dec 3, 2020
Jupyter Notebook
A Python library for modeling molecular orbitals and analyzing chemical reactions using quantum chemistry methods.
Updated
Aug 23, 2024
Python
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