About GASCAP
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GASCAP is designed as a universal program to achieve the adsorption evaluation between any substrates and any adsorbates. The pseudoatom and graph Voronoi diagram method are used to figure out the unequal adsorption sites from any substrates, then the coadsorption structure can be built between substrates and any adsorbates in high-throughput way. The universal machine learning interatomic potentials are used to accelerate the adsorption energy calculations, and the postprocessing toolkits contain the functions of analyzing adsorption energy, calculating work function and charge transfer.
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Install Method
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set environment variable in Linux system:
export PATH=/public/home/yiwc/software/GASCAP/v0.6/GASCAP-v0.6:$PATH

if there is any incompatibility problem, please fix them with:
./codes/fix.sh ## require install ifort compile

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Registered

2025-08-16
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