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Projects in Awesome Lists tagged with dft-calculations
A curated list of projects in awesome lists tagged with dft-calculations .
https://github.com/QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies
Last synced: 20 Nov 2024
https://github.com/radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
angle best-fit-plane bond coordinates dft-calculations dihedral-angles length molecule-visualization orca orca-quantum-chemistry table tables torsion-angles viewer visualization xmol xyz xyz-files xyz-reader xyz-viewer
Last synced: 05 Dec 2024
https://github.com/northword/wiki
《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。
calculations computation-simulation density-functional-theory dft dft-calculations linux materials-studio pbs simulation vasp vaspkit
Last synced: 14 Oct 2024
https://github.com/radi0sus/plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
convolution dft dft-calculations lorentz lorentzian matplotlib mossbauer mossbauer-spectroscopy orca-quantum-chemistry plot python python-3 python3 quantum-chemistry spectra spectrum
Last synced: 05 Dec 2024
https://github.com/pierre-24/stdlite
A light-weight sTD-DFT library and runner
computational-chemistry dft-calculations nonlinear-optics std-dft td-dft time-dependent
Last synced: 10 Nov 2024
