Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
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Oct 22, 2024 - Python
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dft-calculations
Here are 58 public repositories matching this topic...
Simulation Package for Ab-initio Real-space Calculations
hpc portable density-functional-theory large-scale massively-parallel boundary-conditions electronic-structure kohn-sham aimd easy-install finite-difference-method dft-calculations structural-optimization real-space machine-learned-potential
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Dec 11, 2024 - C
Python tools for automating routine tasks encountered when running quantum chemistry computations.
python dft density-functional-theory gaussian computational-chemistry compchem quantum-chemistry thermochemistry vibrational-entropies psi4 quasi-harmonic-approximation catalysis orca-quantum-chemistry steric-parameters sterimol-parameters rrho dft-calculations quantum-chemistry-automation ir-spectra
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Dec 23, 2024 - Python
Computational Chemistry Input Generator
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Nov 13, 2024 - Python
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
visualization viewer table angle bond orca coordinates xyz tables dihedral-angles xyz-reader length xyz-files orca-quantum-chemistry torsion-angles molecule-visualization dft-calculations xmol xyz-viewer best-fit-plane
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Feb 22, 2024 - Python
Matlab Simulation Package for Ab-initio Real-space Calculations
matlab boundary-conditions electronic-structure kohn-sham finite-difference-method rapid-prototyping-framework dft-calculations structural-optimization real-space
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Nov 21, 2024 - MATLAB
《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。
linux dft simulation vasp density-functional-theory calculations pbs vaspkit materials-studio computation-simulation dft-calculations
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Dec 16, 2024 - JavaScript
Automated DFT Input File Generator using wxDragon
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Sep 21, 2023 - Rez
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
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May 8, 2023 - Python
Run and manage EMTO-DFT calculations easily with this Python package
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Jan 10, 2021 - Python
FireWorks and Atomate Tutorial
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Jan 25, 2023 - Jupyter Notebook
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Apr 11, 2023 - Gnuplot
Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA
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Sep 23, 2023 - VBA
Computational chemistry template-based input generator
rust cli chemistry templates quantum-chemistry input-generation dft-calculations quantum-chemistry-automation
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Feb 6, 2024 - Rust
ORCA .out, GPAW .txt parser and many more
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Oct 11, 2024 - Python
A Python module to facilitate high-throughput VASP calculations
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Aug 10, 2022 - Python
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
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Jun 18, 2023
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
dft chemistry simulation theoretical-physics science-research tddft theoretical-chemistry dft-calculations
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Dec 8, 2024 - Jupyter Notebook
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
chemistry cheminformatics quantum-chemistry chemistry-development-kit orca-quantum-chemistry dft-calculations
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Nov 23, 2024 - Python
Ab-initio thermodynamics and Reaction Energy Profiles
python dft reactions matplotlib chemical-kinetics ab-initio thermodynamic-calculations dft-calculations
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Aug 3, 2023 - Python
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