dft-calculations topic
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dft-calculations repositories
wiki
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《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。
M-SPARC
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Matlab Simulation Package for Ab-initio Real-space Calculations
xyz2tab
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Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
SPARC
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Simulation Package for Ab-initio Real-space Calculations
auto-qchem
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Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
ccinput
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Computational Chemistry Input Generator
AaronTools.py
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Python tools for automating routine tasks encountered when running quantum chemistry computations.